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 1ki7_1_A DATA FIRST_RESID 46 DATA SEQUENCE MPTLLRVYID GPHGMGKTTT TQLLVXXXXX XDIVYVPEPM TYWRVLGASE DATA SEQUENCE TIANIYTTQH RLDQGEISAG DAAVVMTSAQ ITMGMPYAVT DAVLAPHIGG DATA SEQUENCE EAGSSXAPPP ALTLIFDRHP IAALLCYPAA RYLMGSMTPQ AVLAFVALIP DATA SEQUENCE PTLPGTNIVL GALPEDRHID RLAKRQRPGE RLDLAMLAAI RRVYGLLANT DATA SEQUENCE VRYLQCGGSW REDWGQLXXX XXXXXXXXXX XXXXPRPHIG DTLFTLFRAP DATA SEQUENCE ELLAPNGDLY NVFAWALDVL AKRLRSMHVF ILDYDQSPAG CRDALLQLTS DATA SEQUENCE GMVQTHVTTP GSIPTICDLA RTFAREMGE 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 46 M HA 0.000 nan 4.480 nan 0.000 0.227 46 M C 0.000 176.415 176.300 0.192 0.000 1.140 46 M CA 0.000 55.352 55.300 0.087 0.000 0.988 46 M CB 0.000 32.637 32.600 0.062 0.000 1.302 47 P HA 0.531 nan 4.420 nan 0.000 0.270 47 P C 0.061 177.408 177.300 0.079 0.000 1.223 47 P CA 0.260 63.412 63.100 0.087 0.000 0.785 47 P CB 0.561 32.290 31.700 0.049 0.000 0.923 48 T N -0.526 114.024 114.554 -0.007 0.000 2.859 48 T HA 0.662 5.012 4.350 0.000 0.000 0.281 48 T C -0.624 174.050 174.700 -0.044 0.000 1.005 48 T CA -0.814 61.224 62.100 -0.104 0.000 1.025 48 T CB 0.957 69.703 68.868 -0.203 0.000 0.977 48 T HN 0.268 nan 8.240 nan 0.000 0.458 49 L N 2.456 123.661 121.223 -0.029 0.000 2.354 49 L HA 0.732 5.072 4.340 0.000 0.000 0.269 49 L C -1.366 175.506 176.870 0.004 0.000 1.005 49 L CA -1.162 53.680 54.840 0.004 0.000 0.819 49 L CB 1.892 43.978 42.059 0.045 0.000 1.311 49 L HN 0.787 nan 8.230 nan 0.000 0.423 50 L N 5.046 126.273 121.223 0.005 0.000 2.343 50 L HA 0.573 4.913 4.340 0.000 0.000 0.278 50 L C -0.968 175.923 176.870 0.034 0.000 0.996 50 L CA -0.481 54.366 54.840 0.011 0.000 0.831 50 L CB 1.312 43.359 42.059 -0.021 0.000 1.232 50 L HN 0.805 nan 8.230 nan 0.000 0.413 51 R N 3.641 124.194 120.500 0.088 0.000 2.346 51 R HA 0.686 5.026 4.340 0.000 0.000 0.311 51 R C -1.186 175.169 176.300 0.092 0.000 0.983 51 R CA -0.601 55.562 56.100 0.104 0.000 0.880 51 R CB 2.261 32.678 30.300 0.195 0.000 1.100 51 R HN 0.425 nan 8.270 nan 0.000 0.453 52 V N 4.232 124.157 119.914 0.018 0.000 2.482 52 V HA 0.285 4.405 4.120 0.000 0.000 0.295 52 V C -1.316 174.829 176.094 0.084 0.000 1.026 52 V CA -0.945 61.407 62.300 0.087 0.000 0.856 52 V CB 1.365 33.215 31.823 0.044 0.000 1.001 52 V HN 0.646 nan 8.190 nan 0.000 0.424 53 Y N 4.598 125.043 120.300 0.242 0.000 2.417 53 Y HA 0.518 5.068 4.550 -0.000 0.000 0.336 53 Y C 0.297 176.322 175.900 0.208 0.000 0.961 53 Y CA -1.107 57.137 58.100 0.241 0.000 1.215 53 Y CB 1.086 39.651 38.460 0.175 0.000 1.120 53 Y HN 0.406 nan 8.280 nan 0.000 0.499 54 I N 4.230 124.994 120.570 0.323 0.000 2.421 54 I HA 0.130 4.300 4.170 0.000 0.000 0.291 54 I C 0.123 176.388 176.117 0.247 0.000 1.089 54 I CA 0.071 61.534 61.300 0.271 0.000 1.354 54 I CB -0.092 38.066 38.000 0.264 0.000 1.413 54 I HN 0.614 nan 8.210 nan 0.000 0.513 55 D N 3.525 124.048 120.400 0.205 0.000 2.559 55 D HA 0.830 5.470 4.640 0.000 0.000 0.250 55 D C -0.099 176.158 176.300 -0.071 0.000 1.135 55 D CA 0.015 54.093 54.000 0.129 0.000 0.955 55 D CB 3.055 43.988 40.800 0.222 0.000 1.442 55 D HN 0.701 nan 8.370 nan 0.000 0.471 56 G N 0.370 108.878 108.800 -0.486 0.000 2.362 56 G HA2 0.168 4.128 3.960 0.000 0.000 0.288 56 G HA3 0.168 4.128 3.960 0.000 0.000 0.288 56 G C -3.103 171.195 174.900 -1.002 0.000 1.305 56 G CA -0.893 43.564 45.100 -1.073 0.000 0.910 56 G HN 0.336 nan 8.290 nan 0.000 0.518 57 P HA 0.326 nan 4.420 nan 0.000 0.272 57 P C -0.213 177.120 177.300 0.055 0.000 1.240 57 P CA -0.073 62.967 63.100 -0.099 0.000 0.791 57 P CB 0.104 31.858 31.700 0.091 0.000 0.978 58 H N -1.031 118.161 119.070 0.203 0.000 2.615 58 H HA 0.504 5.060 4.556 -0.000 0.000 0.363 58 H C 1.095 176.569 175.328 0.244 0.000 1.148 58 H CA -0.409 55.758 56.048 0.198 0.000 1.401 58 H CB -0.148 29.771 29.762 0.263 0.000 1.461 58 H HN 0.732 nan 8.280 nan 0.000 0.588 59 G N 1.537 110.445 108.800 0.180 0.000 2.137 59 G HA2 -0.286 3.674 3.960 0.000 0.000 0.237 59 G HA3 -0.286 3.674 3.960 0.000 0.000 0.237 59 G C 0.499 175.365 174.900 -0.056 0.000 1.002 59 G CA 0.438 45.609 45.100 0.118 0.000 0.702 59 G HN 0.653 nan 8.290 nan 0.000 0.515 60 M N -0.734 118.687 119.600 -0.298 0.000 2.514 60 M HA 0.340 4.820 4.480 0.000 0.000 0.258 60 M C 1.919 177.881 176.300 -0.563 0.000 1.159 60 M CA 1.363 56.315 55.300 -0.579 0.000 1.116 60 M CB 0.608 32.689 32.600 -0.866 0.000 1.333 60 M HN 1.196 nan 8.290 nan 0.000 0.487 61 G N 0.867 109.439 108.800 -0.381 0.000 2.154 61 G HA2 -0.207 3.753 3.960 0.000 0.000 0.186 61 G HA3 -0.207 3.753 3.960 0.000 0.000 0.186 61 G C 0.643 175.467 174.900 -0.126 0.000 1.000 61 G CA 0.308 45.297 45.100 -0.185 0.000 0.664 61 G HN 0.341 nan 8.290 nan 0.000 0.513 62 K N 0.244 120.478 120.400 -0.277 0.000 1.977 62 K HA -0.132 4.188 4.320 0.000 0.000 0.218 62 K C 2.965 179.649 176.600 0.139 0.000 1.051 62 K CA 2.671 58.967 56.287 0.014 0.000 0.953 62 K CB -0.596 31.914 32.500 0.015 0.000 0.727 62 K HN 0.582 nan 8.250 nan 0.000 0.445 63 T N -0.638 113.993 114.554 0.129 0.000 2.684 63 T HA -0.143 4.207 4.350 0.000 0.000 0.267 63 T C 1.836 176.588 174.700 0.087 0.000 1.036 63 T CA 1.955 64.159 62.100 0.174 0.000 1.148 63 T CB -0.952 68.037 68.868 0.202 0.000 0.863 63 T HN 0.190 nan 8.240 nan 0.000 0.436 64 T N 1.404 115.997 114.554 0.066 0.000 3.228 64 T HA 0.098 4.448 4.350 0.000 0.000 0.261 64 T C 1.634 176.353 174.700 0.033 0.000 1.171 64 T CA 1.180 63.303 62.100 0.039 0.000 1.056 64 T CB -0.613 68.278 68.868 0.038 0.000 0.938 64 T HN 0.841 nan 8.240 nan 0.000 0.539 65 T N -3.458 111.126 114.554 0.050 0.000 3.028 65 T HA 0.124 4.474 4.350 0.000 0.000 0.262 65 T C 1.688 176.387 174.700 -0.002 0.000 0.916 65 T CA 0.344 62.472 62.100 0.047 0.000 0.873 65 T CB -0.003 68.942 68.868 0.128 0.000 1.232 65 T HN 0.159 nan 8.240 nan 0.000 0.529 66 T N 1.374 115.917 114.554 -0.018 0.000 3.009 66 T HA 0.083 4.433 4.350 0.000 0.000 0.258 66 T C 1.858 176.327 174.700 -0.385 0.000 1.063 66 T CA 1.143 63.180 62.100 -0.105 0.000 1.139 66 T CB -0.272 68.622 68.868 0.043 0.000 0.890 66 T HN 0.477 nan 8.240 nan 0.000 0.471 67 Q N 0.490 120.015 119.800 -0.457 0.000 2.124 67 Q HA 0.015 4.355 4.340 0.000 0.000 0.202 67 Q C 2.317 178.140 176.000 -0.295 0.000 0.977 67 Q CA 1.231 56.699 55.803 -0.559 0.000 0.850 67 Q CB -0.272 28.291 28.738 -0.291 0.000 0.901 67 Q HN 0.456 nan 8.270 nan 0.000 0.429 68 L N 0.306 121.423 121.223 -0.177 0.000 1.990 68 L HA -0.250 4.090 4.340 0.000 0.000 0.213 68 L C 2.336 179.140 176.870 -0.109 0.000 1.072 68 L CA 0.912 55.688 54.840 -0.106 0.000 0.755 68 L CB -0.526 41.494 42.059 -0.065 0.000 0.889 68 L HN 0.378 nan 8.230 nan 0.000 0.432 69 L N -0.426 120.725 121.223 -0.121 0.000 2.064 69 L HA -0.180 4.160 4.340 0.000 0.000 0.216 69 L C 0.709 177.519 176.870 -0.100 0.000 1.077 69 L CA 2.343 57.124 54.840 -0.099 0.000 0.766 69 L CB -0.743 41.259 42.059 -0.095 0.000 0.890 69 L HN 0.311 nan 8.230 nan 0.000 0.435 78 I N 1.880 122.432 120.570 -0.030 0.000 2.500 78 I HA 0.501 4.671 4.170 0.000 0.000 0.286 78 I C -0.831 175.266 176.117 -0.033 0.000 1.063 78 I CA -1.094 60.185 61.300 -0.035 0.000 1.062 78 I CB 2.440 40.421 38.000 -0.032 0.000 1.223 78 I HN -0.234 nan 8.210 nan 0.000 0.435 79 V N 5.445 125.327 119.914 -0.054 0.000 2.864 79 V HA 0.421 4.541 4.120 0.000 0.000 0.314 79 V C -1.337 174.725 176.094 -0.053 0.000 1.073 79 V CA -0.879 61.386 62.300 -0.057 0.000 0.956 79 V CB 2.617 34.377 31.823 -0.106 0.000 1.023 79 V HN 0.529 nan 8.190 nan 0.000 0.435 80 Y N 2.495 122.687 120.300 -0.180 0.000 2.326 80 Y HA 0.636 5.186 4.550 -0.000 0.000 0.331 80 Y C -0.470 175.295 175.900 -0.224 0.000 0.962 80 Y CA -1.013 56.972 58.100 -0.192 0.000 1.167 80 Y CB 1.853 40.253 38.460 -0.100 0.000 1.148 80 Y HN 0.350 nan 8.280 nan 0.000 0.463 81 V N 9.873 129.292 119.914 -0.825 0.000 2.284 81 V HA 0.274 4.394 4.120 0.000 0.000 0.260 81 V C -1.908 173.660 176.094 -0.878 0.000 1.084 81 V CA -1.599 60.211 62.300 -0.818 0.000 0.894 81 V CB 0.067 31.273 31.823 -1.030 0.000 1.119 81 V HN 0.661 nan 8.190 nan 0.000 0.484 82 P HA 0.097 nan 4.420 nan 0.000 0.275 82 P C -0.070 177.191 177.300 -0.065 0.000 1.270 82 P CA -0.408 62.441 63.100 -0.417 0.000 0.791 82 P CB 1.157 32.814 31.700 -0.072 0.000 1.089 83 E N 0.896 121.099 120.200 0.004 0.000 2.324 83 E HA 0.085 4.435 4.350 0.000 0.000 0.271 83 E C -1.466 174.932 176.600 -0.337 0.000 1.028 83 E CA -1.948 54.409 56.400 -0.071 0.000 0.890 83 E CB 0.225 29.950 29.700 0.042 0.000 1.004 83 E HN 0.276 nan 8.360 nan 0.000 0.431 84 P HA -0.104 nan 4.420 nan 0.000 0.262 84 P C 0.528 177.200 177.300 -1.048 0.000 1.647 84 P CA 0.150 62.712 63.100 -0.896 0.000 0.865 84 P CB 0.026 31.142 31.700 -0.973 0.000 1.834 85 M N 1.159 120.379 119.600 -0.634 0.000 2.144 85 M HA -0.135 4.345 4.480 0.000 0.000 0.260 85 M C 1.525 177.751 176.300 -0.123 0.000 1.067 85 M CA 2.121 57.279 55.300 -0.237 0.000 1.095 85 M CB -1.540 31.039 32.600 -0.035 0.000 1.365 85 M HN -0.077 nan 8.290 nan 0.000 0.406 86 T N -1.160 113.292 114.554 -0.171 0.000 2.867 86 T HA -0.143 4.207 4.350 0.000 0.000 0.268 86 T C 1.503 176.134 174.700 -0.115 0.000 1.057 86 T CA 1.379 63.411 62.100 -0.114 0.000 1.136 86 T CB -0.524 68.271 68.868 -0.121 0.000 0.874 86 T HN 0.511 nan 8.240 nan 0.000 0.466 87 Y N 0.205 120.335 120.300 -0.283 0.000 2.263 87 Y HA -0.077 4.473 4.550 0.000 0.000 0.292 87 Y C 1.917 177.815 175.900 -0.004 0.000 1.130 87 Y CA 0.957 58.930 58.100 -0.212 0.000 1.179 87 Y CB -0.115 38.138 38.460 -0.345 0.000 0.998 87 Y HN 0.184 nan 8.280 nan 0.000 0.532 88 W N 0.374 121.670 121.300 -0.008 0.000 2.409 88 W HA -0.040 4.620 4.660 -0.000 0.000 0.299 88 W C 2.347 178.815 176.519 -0.084 0.000 1.203 88 W CA 0.906 58.231 57.345 -0.033 0.000 1.298 88 W CB -0.882 28.582 29.460 0.007 0.000 1.127 88 W HN 0.044 nan 8.180 nan 0.000 0.528 89 R N -0.617 119.970 120.500 0.145 0.000 2.100 89 R HA 0.006 4.346 4.340 0.000 0.000 0.220 89 R C 1.647 177.935 176.300 -0.021 0.000 1.091 89 R CA 1.345 57.478 56.100 0.055 0.000 0.986 89 R CB -0.125 30.204 30.300 0.047 0.000 0.888 89 R HN 0.119 nan 8.270 nan 0.000 0.444 90 V N -0.325 119.542 119.914 -0.078 0.000 3.278 90 V HA -0.018 4.102 4.120 0.000 0.000 0.215 90 V C 2.075 178.050 176.094 -0.198 0.000 1.287 90 V CA 0.087 62.320 62.300 -0.111 0.000 1.302 90 V CB -0.501 31.272 31.823 -0.083 0.000 1.228 90 V HN 0.036 nan 8.190 nan 0.000 0.523 91 L N 1.454 122.512 121.223 -0.274 0.000 2.013 91 L HA -0.112 4.228 4.340 0.000 0.000 0.212 91 L C 2.454 178.976 176.870 -0.581 0.000 1.073 91 L CA 2.347 56.969 54.840 -0.364 0.000 0.753 91 L CB -1.159 40.752 42.059 -0.247 0.000 0.890 91 L HN 0.543 nan 8.230 nan 0.000 0.432 92 G N -1.319 106.809 108.800 -1.121 0.000 2.539 92 G HA2 0.423 4.383 3.960 0.000 0.000 0.215 92 G HA3 0.423 4.383 3.960 0.000 0.000 0.215 92 G C 0.404 175.130 174.900 -0.291 0.000 1.141 92 G CA 0.697 45.300 45.100 -0.830 0.000 0.806 92 G HN 0.549 nan 8.290 nan 0.000 0.533 93 A N -0.912 121.763 122.820 -0.241 0.000 2.456 93 A HA 0.608 4.928 4.320 0.000 0.000 0.294 93 A C -0.754 176.777 177.584 -0.088 0.000 1.057 93 A CA 0.161 52.133 52.037 -0.107 0.000 0.623 93 A CB 0.071 19.040 19.000 -0.052 0.000 1.338 93 A HN 0.999 nan 8.150 nan 0.000 0.464 94 S N 0.794 116.467 115.700 -0.046 0.000 2.437 94 S HA 0.590 5.060 4.470 0.000 0.000 0.305 94 S C -0.464 174.133 174.600 -0.005 0.000 1.109 94 S CA 0.016 58.200 58.200 -0.028 0.000 1.099 94 S CB 1.046 64.232 63.200 -0.024 0.000 1.004 94 S HN 1.049 nan 8.310 nan 0.000 0.475 95 E N 1.735 121.942 120.200 0.012 0.000 2.210 95 E HA -0.167 4.183 4.350 0.000 0.000 0.201 95 E C 0.563 177.178 176.600 0.025 0.000 1.339 95 E CA 0.965 57.382 56.400 0.029 0.000 0.699 95 E CB -2.600 27.113 29.700 0.020 0.000 1.126 95 E HN 0.875 nan 8.360 nan 0.000 0.355 96 T N -0.105 114.465 114.554 0.027 0.000 2.746 96 T HA -0.104 4.246 4.350 0.000 0.000 0.267 96 T C 2.072 176.748 174.700 -0.039 0.000 1.039 96 T CA 1.298 63.388 62.100 -0.017 0.000 1.142 96 T CB 0.010 68.851 68.868 -0.044 0.000 0.866 96 T HN 0.370 nan 8.240 nan 0.000 0.444 97 I N 1.475 122.031 120.570 -0.022 0.000 2.151 97 I HA -0.252 3.918 4.170 0.000 0.000 0.243 97 I C 2.994 179.196 176.117 0.142 0.000 1.080 97 I CA 1.342 62.657 61.300 0.025 0.000 1.339 97 I CB -0.605 37.423 38.000 0.048 0.000 1.039 97 I HN 0.230 nan 8.210 nan 0.000 0.409 98 A N 0.995 123.868 122.820 0.089 0.000 1.877 98 A HA -0.296 4.024 4.320 0.000 0.000 0.216 98 A C 2.051 179.688 177.584 0.088 0.000 1.186 98 A CA 2.422 54.512 52.037 0.089 0.000 0.620 98 A CB -0.947 18.079 19.000 0.042 0.000 0.822 98 A HN 0.511 nan 8.150 nan 0.000 0.443 99 N N 0.178 118.905 118.700 0.045 0.000 2.149 99 N HA -0.135 4.605 4.740 0.000 0.000 0.188 99 N C 1.461 176.978 175.510 0.011 0.000 1.019 99 N CA 1.971 55.036 53.050 0.025 0.000 0.857 99 N CB -0.402 38.088 38.487 0.006 0.000 0.997 99 N HN 0.552 nan 8.380 nan 0.000 0.426 100 I N -0.809 119.748 120.570 -0.023 0.000 2.142 100 I HA -0.292 3.878 4.170 0.000 0.000 0.240 100 I C 1.478 177.504 176.117 -0.150 0.000 1.078 100 I CA 1.179 62.405 61.300 -0.123 0.000 1.343 100 I CB -0.430 37.423 38.000 -0.244 0.000 1.046 100 I HN 0.177 nan 8.210 nan 0.000 0.405 101 Y N 0.817 121.109 120.300 -0.013 0.000 2.293 101 Y HA -0.193 4.357 4.550 -0.000 0.000 0.291 101 Y C 2.838 178.761 175.900 0.039 0.000 1.137 101 Y CA 1.528 59.635 58.100 0.012 0.000 1.202 101 Y CB -0.817 37.640 38.460 -0.005 0.000 0.990 101 Y HN 0.117 nan 8.280 nan 0.000 0.537 102 T N -1.230 113.417 114.554 0.154 0.000 2.812 102 T HA -0.141 4.209 4.350 0.000 0.000 0.264 102 T C 1.904 176.675 174.700 0.119 0.000 1.042 102 T CA 1.889 64.064 62.100 0.124 0.000 1.140 102 T CB -0.447 68.468 68.868 0.078 0.000 0.870 102 T HN 0.335 nan 8.240 nan 0.000 0.445 103 T N 1.690 116.283 114.554 0.066 0.000 2.777 103 T HA -0.120 4.230 4.350 0.000 0.000 0.266 103 T C 2.074 176.799 174.700 0.041 0.000 1.040 103 T CA 1.206 63.332 62.100 0.042 0.000 1.141 103 T CB -0.275 68.602 68.868 0.014 0.000 0.868 103 T HN 0.261 nan 8.240 nan 0.000 0.444 104 Q N 0.309 120.130 119.800 0.035 0.000 2.224 104 Q HA -0.126 4.214 4.340 0.000 0.000 0.203 104 Q C 1.888 177.932 176.000 0.072 0.000 0.970 104 Q CA 1.574 57.394 55.803 0.028 0.000 0.865 104 Q CB -0.295 28.441 28.738 -0.002 0.000 0.922 104 Q HN 0.723 nan 8.270 nan 0.000 0.445 105 H N -0.410 118.678 119.070 0.030 0.000 2.333 105 H HA 0.096 4.652 4.556 -0.000 0.000 0.302 105 H C 1.706 177.046 175.328 0.020 0.000 1.075 105 H CA 1.727 57.796 56.048 0.035 0.000 1.348 105 H CB 0.239 30.031 29.762 0.050 0.000 1.393 105 H HN 0.160 nan 8.280 nan 0.000 0.509 106 R N 0.102 120.633 120.500 0.052 0.000 2.096 106 R HA -0.100 4.240 4.340 0.000 0.000 0.235 106 R C 2.417 178.689 176.300 -0.047 0.000 1.127 106 R CA 1.184 57.279 56.100 -0.007 0.000 0.968 106 R CB -0.436 29.887 30.300 0.039 0.000 0.861 106 R HN 0.355 nan 8.270 nan 0.000 0.440 107 L N 1.416 122.623 121.223 -0.027 0.000 1.955 107 L HA -0.232 4.108 4.340 0.000 0.000 0.213 107 L C 1.422 178.255 176.870 -0.062 0.000 1.072 107 L CA 1.957 56.778 54.840 -0.033 0.000 0.755 107 L CB -0.556 41.491 42.059 -0.019 0.000 0.888 107 L HN 0.177 nan 8.230 nan 0.000 0.432 108 D N -0.294 120.057 120.400 -0.081 0.000 2.172 108 D HA -0.222 4.418 4.640 0.000 0.000 0.196 108 D C 2.083 178.301 176.300 -0.137 0.000 0.999 108 D CA 1.110 55.049 54.000 -0.102 0.000 0.856 108 D CB -0.098 40.638 40.800 -0.107 0.000 0.934 108 D HN 0.424 nan 8.370 nan 0.000 0.453 109 Q N -0.681 118.998 119.800 -0.201 0.000 2.403 109 Q HA 0.182 4.522 4.340 0.000 0.000 0.203 109 Q C 1.281 177.223 176.000 -0.096 0.000 0.932 109 Q CA 0.586 56.282 55.803 -0.179 0.000 0.945 109 Q CB 0.625 29.200 28.738 -0.271 0.000 1.045 109 Q HN 0.355 nan 8.270 nan 0.000 0.511 110 G N 1.502 110.258 108.800 -0.073 0.000 2.153 110 G HA2 -0.340 3.620 3.960 0.000 0.000 0.252 110 G HA3 -0.340 3.620 3.960 0.000 0.000 0.252 110 G C 0.688 175.568 174.900 -0.032 0.000 0.994 110 G CA 0.776 45.849 45.100 -0.045 0.000 0.698 110 G HN 0.464 nan 8.290 nan 0.000 0.521 111 E N -0.543 119.636 120.200 -0.034 0.000 2.285 111 E HA 0.246 4.596 4.350 0.000 0.000 0.194 111 E C 1.602 178.198 176.600 -0.007 0.000 0.997 111 E CA 1.043 57.434 56.400 -0.016 0.000 0.845 111 E CB 0.152 29.847 29.700 -0.008 0.000 0.782 111 E HN 0.904 nan 8.360 nan 0.000 0.491 112 I N -3.063 117.502 120.570 -0.009 0.000 3.264 112 I HA 0.457 4.627 4.170 0.000 0.000 0.315 112 I C -0.199 175.915 176.117 -0.005 0.000 1.154 112 I CA -1.329 59.970 61.300 -0.002 0.000 0.962 112 I CB 1.983 39.986 38.000 0.005 0.000 1.265 112 I HN -0.232 nan 8.210 nan 0.000 0.463 113 S N 1.215 116.914 115.700 -0.000 0.000 2.687 113 S HA 0.670 5.140 4.470 0.000 0.000 0.283 113 S C 1.006 175.607 174.600 0.002 0.000 1.170 113 S CA -0.144 58.055 58.200 -0.001 0.000 1.008 113 S CB 1.649 64.850 63.200 0.003 0.000 1.026 113 S HN 1.012 nan 8.310 nan 0.000 0.541 114 A N 1.511 124.332 122.820 0.002 0.000 1.908 114 A HA 0.082 4.402 4.320 0.000 0.000 0.218 114 A C 2.149 179.743 177.584 0.016 0.000 1.181 114 A CA 1.924 53.965 52.037 0.006 0.000 0.627 114 A CB -1.841 17.163 19.000 0.007 0.000 0.818 114 A HN 1.199 nan 8.150 nan 0.000 0.445 115 G N -0.692 108.117 108.800 0.016 0.000 2.422 115 G HA2 -0.188 3.772 3.960 0.000 0.000 0.218 115 G HA3 -0.188 3.772 3.960 0.000 0.000 0.218 115 G C 1.143 176.054 174.900 0.019 0.000 1.140 115 G CA 1.180 46.292 45.100 0.019 0.000 0.775 115 G HN 0.463 nan 8.290 nan 0.000 0.545 116 D N 1.022 121.431 120.400 0.015 0.000 2.103 116 D HA 0.003 4.643 4.640 0.000 0.000 0.199 116 D C 2.861 179.171 176.300 0.018 0.000 0.978 116 D CA 1.216 55.225 54.000 0.015 0.000 0.829 116 D CB -0.497 40.310 40.800 0.011 0.000 0.981 116 D HN 0.263 nan 8.370 nan 0.000 0.464 117 A N 1.030 123.859 122.820 0.015 0.000 1.933 117 A HA -0.068 4.252 4.320 0.000 0.000 0.218 117 A C 2.275 179.874 177.584 0.025 0.000 1.175 117 A CA 2.182 54.228 52.037 0.016 0.000 0.628 117 A CB -0.626 18.379 19.000 0.009 0.000 0.814 117 A HN 0.235 nan 8.150 nan 0.000 0.444 118 A N -0.102 122.737 122.820 0.032 0.000 1.930 118 A HA 0.014 4.334 4.320 0.000 0.000 0.217 118 A C 2.310 179.924 177.584 0.051 0.000 1.175 118 A CA 2.096 54.161 52.037 0.047 0.000 0.627 118 A CB -1.091 17.938 19.000 0.048 0.000 0.815 118 A HN 1.147 nan 8.150 nan 0.000 0.443 119 V N -2.999 116.939 119.914 0.039 0.000 2.591 119 V HA -0.071 4.049 4.120 0.000 0.000 0.249 119 V C 2.108 178.228 176.094 0.042 0.000 1.053 119 V CA 1.756 64.079 62.300 0.039 0.000 1.068 119 V CB -0.925 30.915 31.823 0.028 0.000 0.689 119 V HN 0.164 nan 8.190 nan 0.000 0.462 120 V N -0.242 119.692 119.914 0.034 0.000 2.323 120 V HA -0.168 3.952 4.120 0.000 0.000 0.244 120 V C 2.608 178.721 176.094 0.031 0.000 1.041 120 V CA 2.576 64.893 62.300 0.028 0.000 1.025 120 V CB -0.527 31.307 31.823 0.019 0.000 0.656 120 V HN 0.491 nan 8.190 nan 0.000 0.451 121 M N 0.113 119.733 119.600 0.034 0.000 2.117 121 M HA -0.131 4.349 4.480 0.000 0.000 0.262 121 M C 2.157 178.506 176.300 0.081 0.000 1.065 121 M CA 2.018 57.339 55.300 0.035 0.000 1.114 121 M CB -0.945 31.677 32.600 0.036 0.000 1.361 121 M HN 0.372 nan 8.290 nan 0.000 0.408 122 T N -1.026 113.605 114.554 0.127 0.000 2.708 122 T HA -0.141 4.209 4.350 0.000 0.000 0.266 122 T C 1.997 176.831 174.700 0.223 0.000 1.037 122 T CA 1.808 64.048 62.100 0.234 0.000 1.146 122 T CB -0.583 68.387 68.868 0.170 0.000 0.865 122 T HN 0.470 nan 8.240 nan 0.000 0.435 123 S N 1.026 116.805 115.700 0.131 0.000 2.365 123 S HA -0.156 4.314 4.470 0.000 0.000 0.225 123 S C 2.325 176.975 174.600 0.084 0.000 1.039 123 S CA 1.502 59.765 58.200 0.104 0.000 1.033 123 S CB -0.546 62.692 63.200 0.065 0.000 0.887 123 S HN 0.536 nan 8.310 nan 0.000 0.447 124 A N 0.545 123.393 122.820 0.047 0.000 2.014 124 A HA 0.008 4.328 4.320 0.000 0.000 0.218 124 A C 2.142 179.706 177.584 -0.032 0.000 1.163 124 A CA 1.056 53.093 52.037 -0.000 0.000 0.652 124 A CB -0.480 18.499 19.000 -0.036 0.000 0.808 124 A HN 0.535 nan 8.150 nan 0.000 0.449 125 Q N -0.440 119.345 119.800 -0.026 0.000 2.297 125 Q HA -0.027 4.313 4.340 0.000 0.000 0.204 125 Q C 1.885 177.810 176.000 -0.124 0.000 0.962 125 Q CA 0.630 56.349 55.803 -0.140 0.000 0.879 125 Q CB -0.205 28.383 28.738 -0.250 0.000 0.947 125 Q HN 0.627 nan 8.270 nan 0.000 0.462 126 I N 0.241 120.833 120.570 0.036 0.000 2.286 126 I HA -0.165 4.005 4.170 0.000 0.000 0.245 126 I C 1.889 178.079 176.117 0.122 0.000 1.104 126 I CA 1.215 62.580 61.300 0.109 0.000 1.397 126 I CB -1.262 36.847 38.000 0.181 0.000 1.072 126 I HN 0.124 nan 8.210 nan 0.000 0.417 127 T N 1.178 115.809 114.554 0.128 0.000 2.777 127 T HA -0.127 4.223 4.350 0.000 0.000 0.266 127 T C 1.975 176.860 174.700 0.309 0.000 1.040 127 T CA 1.100 63.338 62.100 0.231 0.000 1.141 127 T CB -0.094 68.860 68.868 0.144 0.000 0.868 127 T HN 0.122 nan 8.240 nan 0.000 0.444 128 M N 1.058 120.712 119.600 0.090 0.000 2.159 128 M HA 0.060 4.540 4.480 0.000 0.000 0.263 128 M C 2.464 178.985 176.300 0.369 0.000 1.063 128 M CA 1.291 56.605 55.300 0.022 0.000 1.110 128 M CB -1.355 31.026 32.600 -0.366 0.000 1.374 128 M HN 0.391 nan 8.290 nan 0.000 0.411 129 G N -1.165 107.771 108.800 0.226 0.000 3.233 129 G HA2 0.056 4.016 3.960 0.000 0.000 0.234 129 G HA3 0.056 4.016 3.960 0.000 0.000 0.234 129 G C 1.413 176.413 174.900 0.167 0.000 1.137 129 G CA -0.147 45.137 45.100 0.305 0.000 0.763 129 G HN 0.173 nan 8.290 nan 0.000 0.549 130 M N 1.469 121.116 119.600 0.078 0.000 2.065 130 M HA -0.004 4.476 4.480 0.000 0.000 0.259 130 M C -0.735 175.456 176.300 -0.182 0.000 1.069 130 M CA 1.539 56.804 55.300 -0.058 0.000 1.110 130 M CB -1.046 31.493 32.600 -0.101 0.000 1.328 130 M HN 0.018 nan 8.290 nan 0.000 0.405 131 P HA -0.138 nan 4.420 nan 0.000 0.218 131 P C 0.978 178.286 177.300 0.014 0.000 1.149 131 P CA 1.321 64.262 63.100 -0.265 0.000 0.817 131 P CB -0.346 31.104 31.700 -0.417 0.000 0.785 132 Y N -0.216 120.130 120.300 0.078 0.000 2.200 132 Y HA -0.063 4.487 4.550 -0.000 0.000 0.290 132 Y C 2.561 178.438 175.900 -0.039 0.000 1.137 132 Y CA 0.786 58.900 58.100 0.024 0.000 1.163 132 Y CB -1.624 36.853 38.460 0.028 0.000 0.988 132 Y HN -0.098 nan 8.280 nan 0.000 0.518 133 A N 0.087 122.978 122.820 0.120 0.000 1.855 133 A HA -0.146 4.174 4.320 0.000 0.000 0.215 133 A C 2.378 179.976 177.584 0.024 0.000 1.191 133 A CA 2.381 54.447 52.037 0.048 0.000 0.613 133 A CB -1.374 17.655 19.000 0.049 0.000 0.829 133 A HN 0.281 nan 8.150 nan 0.000 0.442 134 V N -2.270 117.652 119.914 0.014 0.000 2.343 134 V HA -0.205 3.915 4.120 0.000 0.000 0.247 134 V C 2.291 178.402 176.094 0.028 0.000 1.051 134 V CA 2.596 64.902 62.300 0.011 0.000 1.036 134 V CB -2.047 29.769 31.823 -0.011 0.000 0.654 134 V HN 0.425 nan 8.190 nan 0.000 0.451 135 T N 0.426 115.016 114.554 0.061 0.000 2.720 135 T HA -0.255 4.095 4.350 0.000 0.000 0.268 135 T C 1.666 176.385 174.700 0.032 0.000 1.037 135 T CA 2.379 64.523 62.100 0.074 0.000 1.144 135 T CB -0.532 68.401 68.868 0.109 0.000 0.864 135 T HN 0.760 nan 8.240 nan 0.000 0.444 136 D N 0.834 121.233 120.400 -0.002 0.000 2.084 136 D HA -0.053 4.587 4.640 0.000 0.000 0.194 136 D C 2.271 178.561 176.300 -0.018 0.000 0.990 136 D CA 1.271 55.249 54.000 -0.038 0.000 0.826 136 D CB -0.324 40.425 40.800 -0.086 0.000 0.971 136 D HN 0.326 nan 8.370 nan 0.000 0.453 137 A N -0.236 122.578 122.820 -0.009 0.000 1.940 137 A HA -0.148 4.172 4.320 0.000 0.000 0.219 137 A C 2.395 179.973 177.584 -0.010 0.000 1.176 137 A CA 1.695 53.730 52.037 -0.003 0.000 0.631 137 A CB -0.708 18.295 19.000 0.005 0.000 0.814 137 A HN 0.265 nan 8.150 nan 0.000 0.446 138 V N -1.145 118.756 119.914 -0.021 0.000 2.788 138 V HA -0.075 4.045 4.120 0.000 0.000 0.251 138 V C 2.302 178.307 176.094 -0.148 0.000 1.068 138 V CA 1.471 63.741 62.300 -0.050 0.000 1.090 138 V CB -0.189 31.616 31.823 -0.030 0.000 0.710 138 V HN 0.518 nan 8.190 nan 0.000 0.467 139 L N 0.515 121.668 121.223 -0.117 0.000 2.162 139 L HA 0.194 4.534 4.340 0.000 0.000 0.205 139 L C 2.533 179.350 176.870 -0.090 0.000 1.086 139 L CA 1.754 56.496 54.840 -0.163 0.000 0.778 139 L CB -0.703 41.346 42.059 -0.017 0.000 0.928 139 L HN 0.207 nan 8.230 nan 0.000 0.446 140 A N 0.549 123.358 122.820 -0.017 0.000 1.985 140 A HA -0.234 4.086 4.320 0.000 0.000 0.223 140 A C -0.063 177.564 177.584 0.072 0.000 1.189 140 A CA 2.471 54.527 52.037 0.031 0.000 0.658 140 A CB -2.157 16.857 19.000 0.025 0.000 0.820 140 A HN 0.429 nan 8.150 nan 0.000 0.464 141 P HA -0.105 nan 4.420 nan 0.000 0.218 141 P C 0.878 178.346 177.300 0.279 0.000 1.149 141 P CA 1.299 64.507 63.100 0.180 0.000 0.817 141 P CB -0.234 31.599 31.700 0.220 0.000 0.785 142 H N -1.711 117.391 119.070 0.054 0.000 2.535 142 H HA 0.063 4.619 4.556 0.000 0.000 0.273 142 H C 0.454 175.824 175.328 0.070 0.000 0.983 142 H CA -0.402 55.680 56.048 0.058 0.000 1.238 142 H CB 0.106 29.902 29.762 0.058 0.000 1.412 142 H HN 0.055 nan 8.280 nan 0.000 0.562 143 I N 2.445 123.135 120.570 0.199 0.000 2.436 143 I HA 0.033 4.203 4.170 0.000 0.000 0.289 143 I C 1.230 177.426 176.117 0.133 0.000 1.083 143 I CA 0.376 61.767 61.300 0.152 0.000 1.372 143 I CB 0.584 38.663 38.000 0.131 0.000 1.408 143 I HN 0.157 nan 8.210 nan 0.000 0.516 144 G N 5.010 113.894 108.800 0.139 0.000 2.882 144 G HA2 0.601 4.561 3.960 0.000 0.000 0.164 144 G HA3 0.601 4.561 3.960 0.000 0.000 0.164 144 G C 0.158 175.141 174.900 0.138 0.000 1.429 144 G CA -0.280 44.899 45.100 0.132 0.000 1.059 144 G HN 0.690 nan 8.290 nan 0.000 0.581 145 G N -1.147 107.748 108.800 0.159 0.000 2.488 145 G HA2 0.500 4.460 3.960 0.000 0.000 0.318 145 G HA3 0.500 4.460 3.960 0.000 0.000 0.318 145 G C -0.312 174.708 174.900 0.200 0.000 1.188 145 G CA -0.464 44.729 45.100 0.154 0.000 0.944 145 G HN 0.516 nan 8.290 nan 0.000 0.495 146 E N -0.433 119.856 120.200 0.148 0.000 2.481 146 E HA 0.195 4.545 4.350 0.000 0.000 0.263 146 E C 0.297 176.978 176.600 0.135 0.000 0.992 146 E CA 0.324 56.794 56.400 0.117 0.000 0.938 146 E CB 0.748 30.508 29.700 0.099 0.000 0.933 146 E HN 0.446 nan 8.360 nan 0.000 0.453 147 A N 3.256 126.082 122.820 0.009 0.000 3.094 147 A HA 0.371 4.691 4.320 0.000 0.000 0.288 147 A C 1.045 178.637 177.584 0.013 0.000 1.519 147 A CA 0.127 52.117 52.037 -0.078 0.000 1.227 147 A CB -0.652 18.090 19.000 -0.429 0.000 1.175 147 A HN 0.759 nan 8.150 nan 0.000 0.568 148 G N 1.432 110.282 108.800 0.083 0.000 2.451 148 G HA2 -0.262 3.698 3.960 0.000 0.000 0.296 148 G HA3 -0.262 3.698 3.960 0.000 0.000 0.296 148 G C 0.484 175.397 174.900 0.022 0.000 0.922 148 G CA 0.595 45.729 45.100 0.056 0.000 1.074 148 G HN 1.108 nan 8.290 nan 0.000 0.509 149 S N -0.253 115.452 115.700 0.008 0.000 2.980 149 S HA 0.382 4.852 4.470 0.000 0.000 0.324 149 S C 1.061 175.657 174.600 -0.006 0.000 0.784 149 S CA 1.212 59.405 58.200 -0.012 0.000 2.221 149 S CB -0.853 62.332 63.200 -0.025 0.000 1.225 149 S HN 1.990 nan 8.310 nan 0.000 0.692 153 P HA 0.541 nan 4.420 nan 0.000 0.276 153 P C -2.709 174.579 177.300 -0.021 0.000 1.261 153 P CA -0.908 62.185 63.100 -0.011 0.000 0.800 153 P CB -0.506 31.192 31.700 -0.003 0.000 1.066 154 P HA 0.098 nan 4.420 nan 0.000 0.265 154 P C -2.147 175.137 177.300 -0.027 0.000 1.193 154 P CA -0.662 62.423 63.100 -0.025 0.000 0.765 154 P CB -0.699 30.988 31.700 -0.021 0.000 0.823 155 P HA -0.009 nan 4.420 nan 0.000 0.271 155 P C 0.502 177.789 177.300 -0.022 0.000 1.238 155 P CA -0.096 62.982 63.100 -0.036 0.000 0.794 155 P CB 0.558 32.235 31.700 -0.039 0.000 0.959 156 A N 0.672 123.483 122.820 -0.015 0.000 1.970 156 A HA 0.106 4.426 4.320 0.000 0.000 0.216 156 A C 0.851 178.431 177.584 -0.008 0.000 1.170 156 A CA 1.122 53.155 52.037 -0.006 0.000 0.645 156 A CB -0.439 18.564 19.000 0.006 0.000 0.816 156 A HN 0.492 nan 8.150 nan 0.000 0.447 157 L N -1.442 119.775 121.223 -0.011 0.000 2.482 157 L HA 0.518 4.858 4.340 0.000 0.000 0.263 157 L C -1.256 175.599 176.870 -0.024 0.000 0.957 157 L CA 0.100 54.930 54.840 -0.017 0.000 0.836 157 L CB 2.335 44.388 42.059 -0.009 0.000 1.324 157 L HN -0.049 nan 8.230 nan 0.000 0.406 158 T N 5.223 119.755 114.554 -0.038 0.000 2.779 158 T HA 0.581 4.931 4.350 0.000 0.000 0.280 158 T C -0.712 173.940 174.700 -0.081 0.000 0.987 158 T CA -0.255 61.818 62.100 -0.046 0.000 0.966 158 T CB 0.973 69.815 68.868 -0.044 0.000 0.933 158 T HN 0.447 nan 8.240 nan 0.000 0.442 159 L N 4.701 125.859 121.223 -0.108 0.000 2.298 159 L HA 0.538 4.878 4.340 0.000 0.000 0.284 159 L C -0.678 176.017 176.870 -0.292 0.000 1.013 159 L CA -0.882 53.799 54.840 -0.266 0.000 0.824 159 L CB 0.906 42.785 42.059 -0.300 0.000 1.221 159 L HN 0.475 nan 8.230 nan 0.000 0.418 160 I N 4.072 124.474 120.570 -0.281 0.000 2.321 160 I HA 0.292 4.462 4.170 0.000 0.000 0.291 160 I C -0.424 175.497 176.117 -0.327 0.000 0.998 160 I CA -0.144 61.091 61.300 -0.109 0.000 1.227 160 I CB 1.155 39.255 38.000 0.166 0.000 1.368 160 I HN 0.355 nan 8.210 nan 0.000 0.466 161 F N 3.576 123.403 119.950 -0.205 0.000 2.480 161 F HA 0.255 4.782 4.527 -0.000 0.000 0.329 161 F C 0.854 176.617 175.800 -0.062 0.000 1.091 161 F CA -0.659 57.195 58.000 -0.244 0.000 0.972 161 F CB 1.363 40.176 39.000 -0.313 0.000 1.150 161 F HN 0.369 nan 8.300 nan 0.000 0.467 162 D N 5.027 125.481 120.400 0.090 0.000 2.494 162 D HA 0.293 4.933 4.640 0.000 0.000 0.217 162 D C -0.137 176.350 176.300 0.311 0.000 1.153 162 D CA 0.269 54.387 54.000 0.195 0.000 0.954 162 D CB -0.045 40.825 40.800 0.115 0.000 1.034 162 D HN 0.599 nan 8.370 nan 0.000 0.518 163 R N 0.982 121.646 120.500 0.272 0.000 3.415 163 R HA -0.164 4.176 4.340 0.000 0.000 0.423 163 R C -0.512 175.819 176.300 0.052 0.000 0.781 163 R CA -0.116 56.071 56.100 0.146 0.000 1.292 163 R CB -0.554 29.777 30.300 0.052 0.000 2.124 163 R HN 0.604 nan 8.270 nan 0.000 0.482 164 H N 2.218 121.200 119.070 -0.147 0.000 2.616 164 H HA 0.273 4.829 4.556 -0.000 0.000 0.353 164 H C -1.902 173.174 175.328 -0.420 0.000 1.170 164 H CA -2.149 53.732 56.048 -0.277 0.000 1.212 164 H CB 2.080 31.621 29.762 -0.369 0.000 1.653 164 H HN 0.203 nan 8.280 nan 0.000 0.537 165 P HA -0.162 nan 4.420 nan 0.000 0.218 165 P C 1.584 178.829 177.300 -0.092 0.000 1.146 165 P CA 1.784 64.668 63.100 -0.360 0.000 0.820 165 P CB -0.145 31.293 31.700 -0.437 0.000 0.778 166 I N -4.871 115.778 120.570 0.132 0.000 3.001 166 I HA -0.044 4.126 4.170 0.000 0.000 0.268 166 I C 1.892 178.045 176.117 0.061 0.000 1.267 166 I CA 1.023 62.380 61.300 0.094 0.000 1.472 166 I CB -0.854 37.188 38.000 0.070 0.000 1.089 166 I HN -0.193 nan 8.210 nan 0.000 0.468 167 A N 1.883 124.753 122.820 0.083 0.000 1.858 167 A HA 0.029 4.349 4.320 0.000 0.000 0.216 167 A C 2.515 180.234 177.584 0.226 0.000 1.190 167 A CA 1.941 54.110 52.037 0.220 0.000 0.617 167 A CB -0.874 18.259 19.000 0.222 0.000 0.827 167 A HN 0.572 nan 8.150 nan 0.000 0.443 168 A N -1.367 121.506 122.820 0.089 0.000 2.081 168 A HA 0.368 4.688 4.320 0.000 0.000 0.214 168 A C 1.956 179.452 177.584 -0.146 0.000 1.158 168 A CA 0.733 52.774 52.037 0.007 0.000 0.724 168 A CB -0.278 18.758 19.000 0.060 0.000 0.826 168 A HN 0.412 nan 8.150 nan 0.000 0.463 169 L N -1.498 119.675 121.223 -0.083 0.000 2.416 169 L HA 0.142 4.482 4.340 0.000 0.000 0.216 169 L C 2.030 178.905 176.870 0.008 0.000 1.098 169 L CA 0.574 55.355 54.840 -0.100 0.000 0.840 169 L CB 0.234 42.298 42.059 0.009 0.000 0.981 169 L HN 0.505 nan 8.230 nan 0.000 0.462 170 L N -2.783 118.448 121.223 0.013 0.000 2.691 170 L HA 0.110 4.450 4.340 0.000 0.000 0.185 170 L C 2.144 179.006 176.870 -0.014 0.000 1.081 170 L CA 0.878 55.734 54.840 0.026 0.000 0.865 170 L CB -0.271 41.781 42.059 -0.011 0.000 1.370 170 L HN -0.001 nan 8.230 nan 0.000 0.488 171 C N 0.028 119.272 119.300 -0.092 0.000 2.413 171 C HA -0.145 4.315 4.460 0.000 0.000 0.278 171 C C 2.527 177.414 174.990 -0.172 0.000 1.224 171 C CA 1.183 60.052 59.018 -0.248 0.000 1.732 171 C CB -1.366 26.051 27.740 -0.538 0.000 2.050 171 C HN 0.627 nan 8.230 nan 0.000 0.463 172 Y N 1.316 121.600 120.300 -0.027 0.000 2.242 172 Y HA -0.053 4.497 4.550 -0.000 0.000 0.291 172 Y C -0.034 175.857 175.900 -0.014 0.000 1.137 172 Y CA 1.659 59.752 58.100 -0.011 0.000 1.181 172 Y CB -1.879 36.558 38.460 -0.037 0.000 0.989 172 Y HN 0.329 nan 8.280 nan 0.000 0.527 173 P HA -0.155 nan 4.420 nan 0.000 0.216 173 P C 1.414 178.805 177.300 0.150 0.000 1.153 173 P CA 2.186 65.372 63.100 0.143 0.000 0.848 173 P CB -0.076 31.745 31.700 0.200 0.000 0.787 174 A N 0.105 122.986 122.820 0.103 0.000 1.902 174 A HA -0.118 4.202 4.320 0.000 0.000 0.217 174 A C 2.287 179.908 177.584 0.062 0.000 1.181 174 A CA 2.066 54.158 52.037 0.091 0.000 0.623 174 A CB -1.609 17.395 19.000 0.006 0.000 0.818 174 A HN 0.187 nan 8.150 nan 0.000 0.443 175 A N -0.875 121.931 122.820 -0.023 0.000 1.969 175 A HA -0.088 4.232 4.320 0.000 0.000 0.218 175 A C 2.180 179.754 177.584 -0.017 0.000 1.169 175 A CA 1.177 53.180 52.037 -0.057 0.000 0.635 175 A CB -0.334 18.585 19.000 -0.135 0.000 0.810 175 A HN 0.382 nan 8.150 nan 0.000 0.445 176 R N -1.816 118.705 120.500 0.036 0.000 2.161 176 R HA -0.036 4.304 4.340 0.000 0.000 0.213 176 R C 1.923 178.253 176.300 0.050 0.000 1.055 176 R CA 1.250 57.371 56.100 0.035 0.000 0.996 176 R CB -0.714 29.619 30.300 0.054 0.000 0.901 176 R HN 0.781 nan 8.270 nan 0.000 0.456 177 Y N 0.873 121.164 120.300 -0.015 0.000 2.200 177 Y HA -0.122 4.428 4.550 0.000 0.000 0.290 177 Y C 1.713 177.583 175.900 -0.051 0.000 1.137 177 Y CA 0.975 59.060 58.100 -0.024 0.000 1.163 177 Y CB -0.311 38.134 38.460 -0.025 0.000 0.988 177 Y HN -0.147 nan 8.280 nan 0.000 0.518 178 L N 0.278 121.310 121.223 -0.319 0.000 2.456 178 L HA -0.123 4.217 4.340 0.000 0.000 0.224 178 L C 1.574 178.289 176.870 -0.259 0.000 1.148 178 L CA 1.301 55.912 54.840 -0.382 0.000 0.825 178 L CB -0.708 41.235 42.059 -0.193 0.000 0.937 178 L HN 0.407 nan 8.230 nan 0.000 0.450 179 M N -1.937 117.559 119.600 -0.173 0.000 2.333 179 M HA 0.328 4.808 4.480 0.000 0.000 0.257 179 M C 1.424 177.660 176.300 -0.106 0.000 1.078 179 M CA 0.709 55.942 55.300 -0.112 0.000 1.005 179 M CB -0.341 32.222 32.600 -0.061 0.000 1.444 179 M HN 0.284 nan 8.290 nan 0.000 0.496 180 G N 1.148 109.864 108.800 -0.140 0.000 2.143 180 G HA2 -0.244 3.716 3.960 0.000 0.000 0.249 180 G HA3 -0.244 3.716 3.960 0.000 0.000 0.249 180 G C 0.653 175.537 174.900 -0.027 0.000 0.981 180 G CA 0.697 45.741 45.100 -0.092 0.000 0.665 180 G HN 0.540 nan 8.290 nan 0.000 0.528 181 S N -1.604 114.093 115.700 -0.005 0.000 2.559 181 S HA 0.673 5.143 4.470 0.000 0.000 0.226 181 S C 0.337 174.973 174.600 0.059 0.000 1.000 181 S CA 0.640 58.851 58.200 0.020 0.000 0.948 181 S CB 0.562 63.764 63.200 0.002 0.000 0.870 181 S HN 0.880 nan 8.310 nan 0.000 0.497 182 M N 2.802 122.465 119.600 0.105 0.000 2.371 182 M HA 0.369 4.849 4.480 0.000 0.000 0.287 182 M C -1.051 175.371 176.300 0.203 0.000 1.149 182 M CA -0.267 55.120 55.300 0.146 0.000 0.929 182 M CB 2.146 34.847 32.600 0.169 0.000 1.683 182 M HN 0.232 nan 8.290 nan 0.000 0.470 183 T N 1.801 116.431 114.554 0.127 0.000 2.919 183 T HA 0.352 4.702 4.350 0.000 0.000 0.302 183 T C -1.954 172.730 174.700 -0.026 0.000 1.031 183 T CA -1.187 60.962 62.100 0.082 0.000 1.127 183 T CB 0.450 69.334 68.868 0.028 0.000 0.952 183 T HN 0.580 nan 8.240 nan 0.000 0.540 184 P HA -0.107 nan 4.420 nan 0.000 0.222 184 P C 1.125 178.296 177.300 -0.215 0.000 1.147 184 P CA 0.974 63.841 63.100 -0.388 0.000 0.790 184 P CB 0.213 31.547 31.700 -0.611 0.000 0.780 185 Q N 0.270 119.956 119.800 -0.190 0.000 2.119 185 Q HA -0.040 4.300 4.340 0.000 0.000 0.201 185 Q C 2.487 178.448 176.000 -0.065 0.000 0.972 185 Q CA 1.975 57.714 55.803 -0.107 0.000 0.847 185 Q CB -1.109 27.627 28.738 -0.003 0.000 0.903 185 Q HN 0.216 nan 8.270 nan 0.000 0.433 186 A N -0.013 122.760 122.820 -0.079 0.000 1.898 186 A HA -0.127 4.193 4.320 0.000 0.000 0.216 186 A C 2.296 179.778 177.584 -0.171 0.000 1.181 186 A CA 1.339 53.279 52.037 -0.161 0.000 0.620 186 A CB -0.790 18.165 19.000 -0.075 0.000 0.819 186 A HN 0.213 nan 8.150 nan 0.000 0.442 187 V N -0.124 119.801 119.914 0.018 0.000 2.287 187 V HA -0.245 3.875 4.120 0.000 0.000 0.248 187 V C 2.417 178.544 176.094 0.055 0.000 1.053 187 V CA 1.875 64.270 62.300 0.159 0.000 1.027 187 V CB -0.784 31.148 31.823 0.181 0.000 0.646 187 V HN 0.475 nan 8.190 nan 0.000 0.447 188 L N 0.159 121.337 121.223 -0.075 0.000 2.275 188 L HA 0.002 4.342 4.340 0.000 0.000 0.215 188 L C 2.447 179.271 176.870 -0.076 0.000 1.119 188 L CA 1.840 56.592 54.840 -0.147 0.000 0.790 188 L CB -1.505 40.456 42.059 -0.162 0.000 0.919 188 L HN 0.322 nan 8.230 nan 0.000 0.443 189 A N -1.372 121.371 122.820 -0.128 0.000 1.897 189 A HA -0.155 4.165 4.320 0.000 0.000 0.215 189 A C 2.039 179.538 177.584 -0.142 0.000 1.181 189 A CA 1.140 53.068 52.037 -0.181 0.000 0.620 189 A CB -0.659 18.142 19.000 -0.332 0.000 0.821 189 A HN 0.301 nan 8.150 nan 0.000 0.443 190 F N -0.246 119.708 119.950 0.006 0.000 2.186 190 F HA -0.086 4.441 4.527 -0.000 0.000 0.299 190 F C 2.434 178.230 175.800 -0.007 0.000 1.090 190 F CA 0.860 58.866 58.000 0.011 0.000 1.307 190 F CB -0.893 38.123 39.000 0.026 0.000 1.019 190 F HN 0.017 nan 8.300 nan 0.000 0.489 191 V N 0.133 120.125 119.914 0.130 0.000 2.295 191 V HA -0.315 3.805 4.120 0.000 0.000 0.246 191 V C 2.619 178.728 176.094 0.024 0.000 1.049 191 V CA 1.864 64.183 62.300 0.032 0.000 1.024 191 V CB -1.304 30.465 31.823 -0.089 0.000 0.648 191 V HN 0.350 nan 8.190 nan 0.000 0.447 192 A N -0.829 121.998 122.820 0.012 0.000 2.076 192 A HA -0.129 4.191 4.320 0.000 0.000 0.220 192 A C 1.976 179.579 177.584 0.032 0.000 1.160 192 A CA 1.555 53.601 52.037 0.016 0.000 0.653 192 A CB -0.449 18.555 19.000 0.007 0.000 0.801 192 A HN 0.564 nan 8.150 nan 0.000 0.455 193 L N -0.444 120.815 121.223 0.061 0.000 2.667 193 L HA 0.294 4.634 4.340 0.000 0.000 0.232 193 L C -0.129 176.784 176.870 0.072 0.000 1.138 193 L CA -0.403 54.482 54.840 0.075 0.000 0.921 193 L CB 0.026 42.157 42.059 0.119 0.000 1.180 193 L HN 0.243 nan 8.230 nan 0.000 0.487 194 I N 1.800 122.405 120.570 0.059 0.000 2.533 194 I HA 0.072 4.242 4.170 0.000 0.000 0.284 194 I C -1.801 174.332 176.117 0.026 0.000 1.109 194 I CA -1.620 59.706 61.300 0.042 0.000 1.412 194 I CB 0.484 38.506 38.000 0.036 0.000 1.396 194 I HN -0.135 nan 8.210 nan 0.000 0.543 195 P HA 0.158 nan 4.420 nan 0.000 0.269 195 P C -2.467 174.838 177.300 0.008 0.000 1.215 195 P CA -0.982 62.121 63.100 0.005 0.000 0.780 195 P CB -0.168 31.522 31.700 -0.017 0.000 0.898 196 P HA 0.040 nan 4.420 nan 0.000 0.267 196 P C -0.458 176.850 177.300 0.014 0.000 1.200 196 P CA 0.392 63.500 63.100 0.013 0.000 0.772 196 P CB 0.037 31.746 31.700 0.015 0.000 0.855 197 T N 4.173 118.733 114.554 0.011 0.000 2.738 197 T HA 0.226 4.576 4.350 0.000 0.000 0.293 197 T C 0.575 175.289 174.700 0.024 0.000 0.913 197 T CA -0.235 61.869 62.100 0.007 0.000 1.103 197 T CB -0.498 68.354 68.868 -0.027 0.000 0.880 197 T HN 0.116 nan 8.240 nan 0.000 0.526 198 L N 5.825 127.074 121.223 0.044 0.000 2.476 198 L HA 0.335 4.675 4.340 0.000 0.000 0.255 198 L C -1.515 175.409 176.870 0.090 0.000 1.218 198 L CA -1.724 53.158 54.840 0.069 0.000 0.819 198 L CB -0.406 41.705 42.059 0.087 0.000 1.119 198 L HN 0.374 nan 8.230 nan 0.000 0.485 199 P HA 0.124 nan 4.420 nan 0.000 0.274 199 P C 0.383 177.790 177.300 0.179 0.000 1.231 199 P CA 0.154 63.340 63.100 0.143 0.000 0.790 199 P CB 1.125 32.902 31.700 0.129 0.000 0.951 200 G N 1.333 110.281 108.800 0.247 0.000 2.149 200 G HA2 -0.183 3.777 3.960 0.000 0.000 0.235 200 G HA3 -0.183 3.777 3.960 0.000 0.000 0.235 200 G C 0.087 175.176 174.900 0.315 0.000 1.018 200 G CA -0.026 45.227 45.100 0.254 0.000 0.728 200 G HN 0.611 nan 8.290 nan 0.000 0.508 201 T N 2.064 116.806 114.554 0.314 0.000 2.992 201 T HA 0.337 4.687 4.350 0.000 0.000 0.299 201 T C 0.251 175.141 174.700 0.318 0.000 1.027 201 T CA -0.317 61.940 62.100 0.262 0.000 1.001 201 T CB 0.137 69.021 68.868 0.026 0.000 1.005 201 T HN 0.362 nan 8.240 nan 0.000 0.599 202 N N 4.006 122.977 118.700 0.452 0.000 2.426 202 N HA 0.293 5.033 4.740 0.000 0.000 0.257 202 N C -0.639 175.157 175.510 0.477 0.000 1.002 202 N CA -0.441 52.923 53.050 0.522 0.000 0.942 202 N CB 1.368 40.091 38.487 0.392 0.000 1.112 202 N HN 0.412 nan 8.380 nan 0.000 0.499 203 I N 2.663 123.467 120.570 0.390 0.000 2.362 203 I HA 0.270 4.440 4.170 0.000 0.000 0.289 203 I C -0.032 176.298 176.117 0.354 0.000 0.994 203 I CA -0.727 60.738 61.300 0.276 0.000 1.158 203 I CB 1.633 39.662 38.000 0.048 0.000 1.315 203 I HN 0.020 nan 8.210 nan 0.000 0.451 204 V N 7.607 127.717 119.914 0.326 0.000 2.370 204 V HA 0.426 4.546 4.120 0.000 0.000 0.279 204 V C 0.304 176.533 176.094 0.226 0.000 1.029 204 V CA -0.488 61.990 62.300 0.297 0.000 0.870 204 V CB 1.889 33.850 31.823 0.230 0.000 0.984 204 V HN 0.460 nan 8.190 nan 0.000 0.451 205 L N 3.745 125.085 121.223 0.194 0.000 2.334 205 L HA 0.741 5.081 4.340 0.000 0.000 0.272 205 L C 0.858 177.827 176.870 0.164 0.000 1.020 205 L CA -0.501 54.431 54.840 0.154 0.000 0.812 205 L CB 1.706 43.861 42.059 0.159 0.000 1.264 205 L HN 0.717 nan 8.230 nan 0.000 0.439 206 G N 0.695 109.586 108.800 0.152 0.000 2.400 206 G HA2 0.606 4.566 3.960 0.000 0.000 0.301 206 G HA3 0.606 4.566 3.960 0.000 0.000 0.301 206 G C -0.930 174.073 174.900 0.172 0.000 1.154 206 G CA -0.311 44.962 45.100 0.287 0.000 0.852 206 G HN 0.705 nan 8.290 nan 0.000 0.511 207 A N 1.157 124.103 122.820 0.209 0.000 2.319 207 A HA 0.757 5.077 4.320 0.000 0.000 0.310 207 A C -1.108 176.545 177.584 0.114 0.000 1.152 207 A CA -0.515 51.589 52.037 0.112 0.000 0.783 207 A CB 1.433 20.474 19.000 0.068 0.000 1.184 207 A HN 1.264 nan 8.150 nan 0.000 0.474 208 L N 3.484 124.745 121.223 0.063 0.000 2.592 208 L HA 0.626 4.966 4.340 0.000 0.000 0.258 208 L C -2.868 174.036 176.870 0.057 0.000 0.926 208 L CA -1.004 53.865 54.840 0.049 0.000 0.885 208 L CB 2.034 44.084 42.059 -0.015 0.000 1.380 208 L HN 0.465 nan 8.230 nan 0.000 0.415 209 P HA 0.188 nan 4.420 nan 0.000 0.269 209 P C 0.222 177.574 177.300 0.087 0.000 1.215 209 P CA -0.082 63.055 63.100 0.062 0.000 0.780 209 P CB 0.707 32.435 31.700 0.046 0.000 0.898 210 E N 1.859 122.103 120.200 0.073 0.000 2.012 210 E HA -0.298 4.052 4.350 0.000 0.000 0.197 210 E C 1.379 178.013 176.600 0.057 0.000 1.007 210 E CA 1.837 58.278 56.400 0.068 0.000 0.816 210 E CB -0.236 29.479 29.700 0.024 0.000 0.762 210 E HN 0.598 nan 8.360 nan 0.000 0.451 211 D N 0.091 120.513 120.400 0.035 0.000 2.203 211 D HA -0.256 4.384 4.640 0.000 0.000 0.199 211 D C 1.887 178.211 176.300 0.041 0.000 0.997 211 D CA 1.146 55.161 54.000 0.026 0.000 0.863 211 D CB -0.451 40.361 40.800 0.019 0.000 0.928 211 D HN 0.096 nan 8.370 nan 0.000 0.458 212 R N -0.415 120.120 120.500 0.059 0.000 2.093 212 R HA -0.044 4.296 4.340 0.000 0.000 0.224 212 R C 2.401 178.762 176.300 0.101 0.000 1.101 212 R CA 1.018 57.156 56.100 0.064 0.000 0.979 212 R CB -0.808 29.526 30.300 0.056 0.000 0.877 212 R HN 0.566 nan 8.270 nan 0.000 0.441 213 H N -0.086 118.977 119.070 -0.012 0.000 2.423 213 H HA 0.041 4.597 4.556 0.000 0.000 0.297 213 H C 2.041 177.345 175.328 -0.040 0.000 1.075 213 H CA 1.053 57.080 56.048 -0.035 0.000 1.342 213 H CB 0.185 29.919 29.762 -0.047 0.000 1.395 213 H HN 0.074 nan 8.280 nan 0.000 0.530 214 I N 0.765 121.370 120.570 0.059 0.000 2.252 214 I HA -0.248 3.922 4.170 0.000 0.000 0.245 214 I C 1.822 177.950 176.117 0.019 0.000 1.102 214 I CA 1.050 62.339 61.300 -0.018 0.000 1.385 214 I CB -0.200 37.782 38.000 -0.029 0.000 1.064 214 I HN 0.349 nan 8.210 nan 0.000 0.414 215 D N 0.859 121.282 120.400 0.037 0.000 2.097 215 D HA -0.135 4.505 4.640 0.000 0.000 0.195 215 D C 2.342 178.665 176.300 0.039 0.000 0.989 215 D CA 1.151 55.170 54.000 0.032 0.000 0.827 215 D CB -0.226 40.592 40.800 0.031 0.000 0.966 215 D HN 0.316 nan 8.370 nan 0.000 0.456 216 R N 0.545 121.080 120.500 0.057 0.000 2.070 216 R HA -0.037 4.303 4.340 0.000 0.000 0.232 216 R C 2.590 178.926 176.300 0.061 0.000 1.138 216 R CA 0.340 56.471 56.100 0.052 0.000 0.936 216 R CB -0.937 29.387 30.300 0.039 0.000 0.839 216 R HN 0.197 nan 8.270 nan 0.000 0.429 217 L N 0.994 122.276 121.223 0.097 0.000 2.103 217 L HA -0.262 4.078 4.340 0.000 0.000 0.215 217 L C 2.343 179.234 176.870 0.034 0.000 1.080 217 L CA 1.685 56.566 54.840 0.068 0.000 0.764 217 L CB -0.485 41.574 42.059 -0.000 0.000 0.890 217 L HN 0.277 nan 8.230 nan 0.000 0.435 218 A N -0.624 122.209 122.820 0.021 0.000 2.070 218 A HA -0.216 4.104 4.320 0.000 0.000 0.220 218 A C 2.151 179.741 177.584 0.011 0.000 1.159 218 A CA 1.750 53.793 52.037 0.009 0.000 0.656 218 A CB -0.211 18.793 19.000 0.007 0.000 0.800 218 A HN 0.544 nan 8.150 nan 0.000 0.453 219 K N -1.149 119.264 120.400 0.021 0.000 2.262 219 K HA 0.083 4.403 4.320 0.000 0.000 0.200 219 K C 0.502 177.118 176.600 0.026 0.000 1.058 219 K CA 0.002 56.301 56.287 0.020 0.000 0.974 219 K CB 0.087 32.600 32.500 0.022 0.000 0.910 219 K HN 0.123 nan 8.250 nan 0.000 0.484 220 R N 2.486 123.011 120.500 0.041 0.000 4.739 220 R HA 0.068 4.408 4.340 0.000 0.000 0.203 220 R C -0.162 176.171 176.300 0.055 0.000 2.125 220 R CA 0.228 56.363 56.100 0.058 0.000 1.743 220 R CB -0.864 29.484 30.300 0.081 0.000 1.271 220 R HN 0.201 nan 8.270 nan 0.000 0.746 221 Q N 1.989 121.802 119.800 0.021 0.000 2.381 221 Q HA 0.078 4.418 4.340 0.000 0.000 0.243 221 Q C 0.179 176.168 176.000 -0.019 0.000 1.154 221 Q CA 0.055 55.848 55.803 -0.016 0.000 0.899 221 Q CB 0.529 29.246 28.738 -0.034 0.000 1.396 221 Q HN -0.008 nan 8.270 nan 0.000 0.485 222 R N 2.847 123.332 120.500 -0.025 0.000 2.784 222 R HA 0.171 4.511 4.340 0.000 0.000 0.266 222 R C -2.041 174.240 176.300 -0.031 0.000 1.044 222 R CA -2.004 54.096 56.100 -0.000 0.000 1.151 222 R CB -0.922 29.387 30.300 0.016 0.000 1.037 222 R HN 0.373 nan 8.270 nan 0.000 0.478 223 P HA 0.045 nan 4.420 nan 0.000 0.271 223 P C 0.491 177.782 177.300 -0.014 0.000 1.233 223 P CA 0.536 63.635 63.100 -0.002 0.000 0.764 223 P CB 0.570 32.284 31.700 0.023 0.000 0.825 224 G N 2.213 110.989 108.800 -0.040 0.000 2.234 224 G HA2 -0.235 3.725 3.960 0.000 0.000 0.235 224 G HA3 -0.235 3.725 3.960 0.000 0.000 0.235 224 G C 0.184 175.017 174.900 -0.111 0.000 0.997 224 G CA -0.007 45.072 45.100 -0.034 0.000 0.623 224 G HN 0.629 nan 8.290 nan 0.000 0.514 225 E N 0.706 120.751 120.200 -0.260 0.000 2.390 225 E HA 0.538 4.888 4.350 0.000 0.000 0.261 225 E C 0.343 176.644 176.600 -0.498 0.000 1.076 225 E CA -0.312 55.667 56.400 -0.702 0.000 0.905 225 E CB 0.324 29.651 29.700 -0.622 0.000 0.984 225 E HN 0.449 nan 8.360 nan 0.000 0.427 226 R N 3.061 123.199 120.500 -0.603 0.000 2.561 226 R HA 0.333 4.673 4.340 0.000 0.000 0.297 226 R C -0.844 175.387 176.300 -0.115 0.000 0.969 226 R CA -0.860 55.120 56.100 -0.200 0.000 0.879 226 R CB 1.279 31.559 30.300 -0.033 0.000 1.178 226 R HN 0.496 nan 8.270 nan 0.000 0.445 227 L N 2.799 123.991 121.223 -0.052 0.000 2.562 227 L HA 0.026 4.366 4.340 0.000 0.000 0.271 227 L C -0.213 176.694 176.870 0.062 0.000 1.167 227 L CA 0.797 55.639 54.840 0.003 0.000 0.917 227 L CB 0.211 42.266 42.059 -0.008 0.000 1.187 227 L HN 0.560 nan 8.230 nan 0.000 0.482 228 D N 4.695 125.164 120.400 0.115 0.000 2.389 228 D HA 0.154 4.794 4.640 0.000 0.000 0.256 228 D C 0.755 177.099 176.300 0.073 0.000 1.239 228 D CA -0.388 53.689 54.000 0.128 0.000 0.925 228 D CB 1.146 42.081 40.800 0.227 0.000 1.145 228 D HN 0.389 nan 8.370 nan 0.000 0.542 229 L N 2.013 123.249 121.223 0.021 0.000 2.362 229 L HA -0.047 4.293 4.340 0.000 0.000 0.219 229 L C 2.331 179.184 176.870 -0.028 0.000 1.134 229 L CA 0.875 55.700 54.840 -0.026 0.000 0.807 229 L CB -0.224 41.816 42.059 -0.032 0.000 0.927 229 L HN 0.345 nan 8.230 nan 0.000 0.447 230 A N -0.103 122.717 122.820 0.000 0.000 1.898 230 A HA -0.201 4.119 4.320 0.000 0.000 0.214 230 A C 2.225 179.805 177.584 -0.006 0.000 1.183 230 A CA 1.381 53.412 52.037 -0.010 0.000 0.622 230 A CB -0.343 18.653 19.000 -0.005 0.000 0.824 230 A HN 0.311 nan 8.150 nan 0.000 0.444 231 M N -0.219 119.402 119.600 0.036 0.000 2.175 231 M HA 0.020 4.500 4.480 0.000 0.000 0.264 231 M C 1.794 178.122 176.300 0.047 0.000 1.063 231 M CA 1.216 56.557 55.300 0.068 0.000 1.119 231 M CB -0.575 32.120 32.600 0.159 0.000 1.377 231 M HN 0.376 nan 8.290 nan 0.000 0.415 232 L N -0.406 120.808 121.223 -0.015 0.000 2.083 232 L HA -0.128 4.212 4.340 0.000 0.000 0.209 232 L C 2.076 178.863 176.870 -0.138 0.000 1.083 232 L CA 1.918 56.656 54.840 -0.170 0.000 0.752 232 L CB -0.863 41.033 42.059 -0.271 0.000 0.899 232 L HN 0.431 nan 8.230 nan 0.000 0.433 233 A N -0.701 122.070 122.820 -0.083 0.000 1.930 233 A HA 0.031 4.351 4.320 0.000 0.000 0.215 233 A C 2.411 179.969 177.584 -0.044 0.000 1.176 233 A CA 1.124 53.125 52.037 -0.060 0.000 0.632 233 A CB -0.481 18.488 19.000 -0.051 0.000 0.819 233 A HN 0.488 nan 8.150 nan 0.000 0.445 234 A N -0.288 122.506 122.820 -0.044 0.000 1.930 234 A HA -0.056 4.264 4.320 0.000 0.000 0.217 234 A C 2.024 179.577 177.584 -0.052 0.000 1.175 234 A CA 1.706 53.711 52.037 -0.054 0.000 0.627 234 A CB -0.466 18.500 19.000 -0.057 0.000 0.815 234 A HN 0.485 nan 8.150 nan 0.000 0.443 235 I N -0.451 120.099 120.570 -0.034 0.000 2.500 235 I HA -0.088 4.082 4.170 0.000 0.000 0.252 235 I C 2.375 178.543 176.117 0.086 0.000 1.142 235 I CA 0.990 62.277 61.300 -0.022 0.000 1.451 235 I CB -0.338 37.653 38.000 -0.014 0.000 1.093 235 I HN 0.226 nan 8.210 nan 0.000 0.430 236 R N -0.212 120.322 120.500 0.057 0.000 2.066 236 R HA -0.162 4.178 4.340 0.000 0.000 0.232 236 R C 2.420 178.768 176.300 0.081 0.000 1.131 236 R CA 1.602 57.763 56.100 0.101 0.000 0.955 236 R CB -0.480 29.860 30.300 0.067 0.000 0.851 236 R HN 0.294 nan 8.270 nan 0.000 0.432 237 R N 0.962 121.474 120.500 0.020 0.000 2.080 237 R HA -0.135 4.205 4.340 0.000 0.000 0.236 237 R C 2.069 178.352 176.300 -0.028 0.000 1.137 237 R CA 1.667 57.762 56.100 -0.008 0.000 0.943 237 R CB -0.574 29.703 30.300 -0.038 0.000 0.846 237 R HN 0.001 nan 8.270 nan 0.000 0.431 238 V N 0.353 120.229 119.914 -0.063 0.000 2.252 238 V HA -0.302 3.818 4.120 0.000 0.000 0.249 238 V C 2.057 178.043 176.094 -0.179 0.000 1.056 238 V CA 2.120 64.332 62.300 -0.147 0.000 1.022 238 V CB -0.699 30.995 31.823 -0.216 0.000 0.641 238 V HN 0.398 nan 8.190 nan 0.000 0.445 239 Y N 1.041 121.305 120.300 -0.059 0.000 2.333 239 Y HA -0.077 4.473 4.550 -0.000 0.000 0.290 239 Y C 2.404 178.294 175.900 -0.018 0.000 1.144 239 Y CA 1.409 59.490 58.100 -0.032 0.000 1.228 239 Y CB -0.876 37.580 38.460 -0.008 0.000 0.985 239 Y HN 0.278 nan 8.280 nan 0.000 0.542 240 G N -0.293 108.564 108.800 0.095 0.000 2.404 240 G HA2 -0.197 3.763 3.960 0.000 0.000 0.215 240 G HA3 -0.197 3.763 3.960 0.000 0.000 0.215 240 G C 1.645 176.553 174.900 0.014 0.000 1.174 240 G CA 0.851 45.986 45.100 0.058 0.000 0.780 240 G HN 0.335 nan 8.290 nan 0.000 0.537 241 L N -0.150 121.056 121.223 -0.029 0.000 2.083 241 L HA -0.058 4.282 4.340 0.000 0.000 0.209 241 L C 2.723 179.549 176.870 -0.073 0.000 1.083 241 L CA 0.536 55.340 54.840 -0.059 0.000 0.752 241 L CB -0.501 41.499 42.059 -0.098 0.000 0.899 241 L HN 0.228 nan 8.230 nan 0.000 0.433 242 L N 0.568 121.734 121.223 -0.095 0.000 2.013 242 L HA -0.218 4.122 4.340 0.000 0.000 0.212 242 L C 2.628 179.476 176.870 -0.037 0.000 1.073 242 L CA 2.186 56.964 54.840 -0.104 0.000 0.753 242 L CB -0.657 41.310 42.059 -0.153 0.000 0.890 242 L HN 0.160 nan 8.230 nan 0.000 0.432 243 A N -0.914 121.912 122.820 0.010 0.000 2.015 243 A HA -0.162 4.158 4.320 0.000 0.000 0.219 243 A C 2.009 179.611 177.584 0.029 0.000 1.163 243 A CA 1.642 53.694 52.037 0.026 0.000 0.646 243 A CB -0.690 18.339 19.000 0.049 0.000 0.806 243 A HN 0.610 nan 8.150 nan 0.000 0.448 244 N N -0.318 118.398 118.700 0.028 0.000 2.300 244 N HA -0.066 4.674 4.740 0.000 0.000 0.179 244 N C 1.646 177.211 175.510 0.092 0.000 1.016 244 N CA 1.722 54.805 53.050 0.054 0.000 0.876 244 N CB -0.623 37.885 38.487 0.035 0.000 0.979 244 N HN 0.473 nan 8.380 nan 0.000 0.432 245 T N 0.636 115.216 114.554 0.043 0.000 2.777 245 T HA -0.042 4.308 4.350 0.000 0.000 0.266 245 T C 2.162 176.967 174.700 0.175 0.000 1.040 245 T CA 0.880 63.031 62.100 0.085 0.000 1.141 245 T CB -0.379 68.432 68.868 -0.094 0.000 0.868 245 T HN -0.048 nan 8.240 nan 0.000 0.444 246 V N 1.298 121.258 119.914 0.077 0.000 2.287 246 V HA -0.196 3.924 4.120 0.000 0.000 0.248 246 V C 2.656 178.798 176.094 0.079 0.000 1.053 246 V CA 1.761 64.094 62.300 0.054 0.000 1.027 246 V CB -0.589 31.229 31.823 -0.010 0.000 0.646 246 V HN 0.283 nan 8.190 nan 0.000 0.447 247 R N -1.341 119.213 120.500 0.089 0.000 2.081 247 R HA -0.183 4.157 4.340 0.000 0.000 0.235 247 R C 2.316 178.698 176.300 0.138 0.000 1.131 247 R CA 1.828 57.980 56.100 0.088 0.000 0.960 247 R CB -0.518 29.831 30.300 0.083 0.000 0.856 247 R HN 0.649 nan 8.270 nan 0.000 0.436 248 Y N 0.890 121.236 120.300 0.077 0.000 2.097 248 Y HA -0.223 4.327 4.550 0.000 0.000 0.282 248 Y C 1.667 177.636 175.900 0.114 0.000 1.152 248 Y CA 1.789 59.955 58.100 0.109 0.000 1.136 248 Y CB -0.302 38.262 38.460 0.173 0.000 0.975 248 Y HN -0.011 nan 8.280 nan 0.000 0.498 249 L N -0.088 121.233 121.223 0.163 0.000 2.056 249 L HA -0.245 4.095 4.340 0.000 0.000 0.207 249 L C 2.471 179.331 176.870 -0.017 0.000 1.078 249 L CA 1.661 56.536 54.840 0.057 0.000 0.749 249 L CB -0.683 41.492 42.059 0.194 0.000 0.901 249 L HN 0.282 nan 8.230 nan 0.000 0.433 250 Q N -1.152 118.654 119.800 0.010 0.000 2.297 250 Q HA -0.113 4.227 4.340 0.000 0.000 0.204 250 Q C 1.976 177.961 176.000 -0.025 0.000 0.962 250 Q CA 0.920 56.719 55.803 -0.006 0.000 0.879 250 Q CB -0.042 28.697 28.738 0.002 0.000 0.947 250 Q HN 0.525 nan 8.270 nan 0.000 0.462 251 C N 0.219 119.493 119.300 -0.043 0.000 2.578 251 C HA 0.252 4.712 4.460 0.000 0.000 0.285 251 C C 1.374 176.302 174.990 -0.102 0.000 1.297 251 C CA 0.449 59.436 59.018 -0.052 0.000 1.690 251 C CB -1.020 26.705 27.740 -0.025 0.000 1.773 251 C HN 0.768 nan 8.230 nan 0.000 0.594 252 G N 0.687 109.407 108.800 -0.134 0.000 2.149 252 G HA2 -0.087 3.873 3.960 0.000 0.000 0.235 252 G HA3 -0.087 3.873 3.960 0.000 0.000 0.235 252 G C 0.272 175.017 174.900 -0.259 0.000 1.018 252 G CA -0.021 44.988 45.100 -0.152 0.000 0.728 252 G HN 0.784 nan 8.290 nan 0.000 0.508 253 G N -0.487 108.003 108.800 -0.518 0.000 2.415 253 G HA2 0.567 4.527 3.960 0.000 0.000 0.269 253 G HA3 0.567 4.527 3.960 0.000 0.000 0.269 253 G C 0.135 174.756 174.900 -0.465 0.000 1.209 253 G CA 0.725 45.321 45.100 -0.840 0.000 0.835 253 G HN 1.219 nan 8.290 nan 0.000 0.534 254 S N 2.249 117.825 115.700 -0.207 0.000 2.566 254 S HA 0.283 4.753 4.470 0.000 0.000 0.324 254 S C 1.076 175.661 174.600 -0.025 0.000 1.081 254 S CA -0.938 57.195 58.200 -0.111 0.000 1.105 254 S CB 0.262 63.372 63.200 -0.150 0.000 0.981 254 S HN 0.738 nan 8.310 nan 0.000 0.464 255 W N 6.225 127.454 121.300 -0.119 0.000 2.342 255 W HA -0.148 4.512 4.660 0.000 0.000 0.297 255 W C 1.085 177.570 176.519 -0.058 0.000 1.213 255 W CA 0.731 57.916 57.345 -0.267 0.000 1.251 255 W CB -0.590 28.235 29.460 -1.057 0.000 1.136 255 W HN 0.667 nan 8.180 nan 0.000 0.526 256 R N 0.981 120.759 120.500 -1.202 0.000 2.096 256 R HA -0.179 4.161 4.340 0.000 0.000 0.235 256 R C 2.466 178.532 176.300 -0.390 0.000 1.127 256 R CA 2.144 57.567 56.100 -1.129 0.000 0.968 256 R CB -0.514 29.127 30.300 -1.097 0.000 0.861 256 R HN 0.372 nan 8.270 nan 0.000 0.440 257 E N 0.382 120.425 120.200 -0.261 0.000 2.158 257 E HA -0.148 4.202 4.350 0.000 0.000 0.191 257 E C 0.512 177.103 176.600 -0.014 0.000 0.982 257 E CA 1.173 57.506 56.400 -0.112 0.000 0.823 257 E CB 0.244 29.882 29.700 -0.102 0.000 0.766 257 E HN 0.209 nan 8.360 nan 0.000 0.468 258 D N -0.114 120.312 120.400 0.042 0.000 2.350 258 D HA -0.060 4.580 4.640 0.000 0.000 0.213 258 D C 1.112 177.484 176.300 0.121 0.000 1.031 258 D CA -0.031 54.014 54.000 0.076 0.000 0.861 258 D CB -0.477 40.394 40.800 0.118 0.000 0.926 258 D HN 0.349 nan 8.370 nan 0.000 0.520 259 W N 2.051 123.356 121.300 0.009 0.000 2.331 259 W HA -0.151 4.509 4.660 -0.000 0.000 0.291 259 W C 1.504 178.058 176.519 0.058 0.000 1.214 259 W CA 1.514 58.914 57.345 0.091 0.000 1.228 259 W CB -0.199 29.353 29.460 0.153 0.000 1.135 259 W HN 0.045 nan 8.180 nan 0.000 0.537 260 G N 0.289 109.155 108.800 0.109 0.000 2.843 260 G HA2 -0.187 3.773 3.960 0.000 0.000 0.205 260 G HA3 -0.187 3.773 3.960 0.000 0.000 0.205 260 G C 1.095 175.957 174.900 -0.062 0.000 1.160 260 G CA 0.605 45.716 45.100 0.019 0.000 0.819 260 G HN 0.490 nan 8.290 nan 0.000 0.516 261 Q N -1.954 117.770 119.800 -0.127 0.000 2.631 261 Q HA 0.600 4.940 4.340 0.000 0.000 0.220 261 Q C 0.690 176.583 176.000 -0.178 0.000 0.819 261 Q CA 0.843 56.598 55.803 -0.080 0.000 0.914 261 Q CB 0.456 29.202 28.738 0.014 0.000 1.248 261 Q HN 0.504 nan 8.270 nan 0.000 0.629 281 R N 0.156 120.707 120.500 0.084 0.000 2.795 281 R HA 0.785 5.125 4.340 0.000 0.000 0.268 281 R C -2.866 173.541 176.300 0.178 0.000 1.041 281 R CA -1.418 54.755 56.100 0.122 0.000 0.927 281 R CB -0.385 29.986 30.300 0.117 0.000 1.235 281 R HN 0.389 nan 8.270 nan 0.000 0.463 282 P HA 0.079 nan 4.420 nan 0.000 0.269 282 P C -0.502 176.925 177.300 0.211 0.000 1.211 282 P CA -0.003 63.212 63.100 0.191 0.000 0.781 282 P CB 0.193 31.991 31.700 0.163 0.000 0.877 283 H N 1.958 121.067 119.070 0.065 0.000 2.629 283 H HA 0.101 4.657 4.556 0.000 0.000 0.357 283 H C 1.330 176.626 175.328 -0.053 0.000 1.121 283 H CA -0.071 55.999 56.048 0.037 0.000 1.406 283 H CB 0.806 30.576 29.762 0.013 0.000 1.456 283 H HN 0.421 nan 8.280 nan 0.000 0.579 284 I N 3.441 123.781 120.570 -0.384 0.000 2.423 284 I HA -0.201 3.969 4.170 0.000 0.000 0.254 284 I C 2.018 178.089 176.117 -0.077 0.000 1.151 284 I CA 1.566 62.670 61.300 -0.327 0.000 1.421 284 I CB -0.325 37.523 38.000 -0.253 0.000 1.079 284 I HN 0.790 nan 8.210 nan 0.000 0.431 285 G N -0.262 108.622 108.800 0.140 0.000 2.559 285 G HA2 -0.179 3.781 3.960 0.000 0.000 0.216 285 G HA3 -0.179 3.781 3.960 0.000 0.000 0.216 285 G C 0.868 175.805 174.900 0.062 0.000 1.126 285 G CA 0.654 45.847 45.100 0.155 0.000 0.778 285 G HN 0.438 nan 8.290 nan 0.000 0.543 286 D N 0.150 120.584 120.400 0.058 0.000 2.462 286 D HA 0.100 4.740 4.640 0.000 0.000 0.221 286 D C 1.164 177.452 176.300 -0.020 0.000 1.173 286 D CA 0.277 54.288 54.000 0.018 0.000 0.831 286 D CB 0.644 41.472 40.800 0.047 0.000 1.001 286 D HN 0.401 nan 8.370 nan 0.000 0.499 287 T N -3.000 111.523 114.554 -0.053 0.000 2.905 287 T HA 0.428 4.778 4.350 0.000 0.000 0.283 287 T C 1.404 176.028 174.700 -0.127 0.000 1.031 287 T CA -0.703 61.343 62.100 -0.089 0.000 1.002 287 T CB 1.253 70.052 68.868 -0.115 0.000 1.200 287 T HN -0.181 nan 8.240 nan 0.000 0.560 288 L N -0.501 120.571 121.223 -0.253 0.000 2.275 288 L HA 0.063 4.403 4.340 0.000 0.000 0.215 288 L C 2.137 178.887 176.870 -0.200 0.000 1.119 288 L CA 0.977 55.658 54.840 -0.266 0.000 0.790 288 L CB -0.704 41.186 42.059 -0.283 0.000 0.919 288 L HN 0.591 nan 8.230 nan 0.000 0.443 289 F N 0.028 120.017 119.950 0.066 0.000 2.250 289 F HA -0.221 4.306 4.527 -0.000 0.000 0.301 289 F C 2.559 178.427 175.800 0.115 0.000 1.077 289 F CA 1.518 59.630 58.000 0.188 0.000 1.348 289 F CB -1.479 37.636 39.000 0.191 0.000 1.040 289 F HN 0.095 nan 8.300 nan 0.000 0.509 290 T N 0.216 114.819 114.554 0.081 0.000 2.881 290 T HA -0.150 4.200 4.350 0.000 0.000 0.270 290 T C 2.067 176.695 174.700 -0.119 0.000 1.068 290 T CA 1.087 63.158 62.100 -0.048 0.000 1.131 290 T CB -0.536 68.291 68.868 -0.069 0.000 0.871 290 T HN 0.280 nan 8.240 nan 0.000 0.479 291 L N -0.477 120.580 121.223 -0.277 0.000 2.217 291 L HA 0.110 4.450 4.340 0.000 0.000 0.211 291 L C 1.355 177.878 176.870 -0.579 0.000 1.107 291 L CA 0.912 55.476 54.840 -0.460 0.000 0.783 291 L CB -0.603 40.998 42.059 -0.763 0.000 0.919 291 L HN 0.206 nan 8.230 nan 0.000 0.442 292 F N -0.388 119.596 119.950 0.056 0.000 2.663 292 F HA 0.153 4.680 4.527 0.000 0.000 0.299 292 F C 1.739 177.707 175.800 0.280 0.000 1.143 292 F CA -0.064 57.969 58.000 0.055 0.000 1.387 292 F CB -0.462 38.529 39.000 -0.014 0.000 1.019 292 F HN -0.065 nan 8.300 nan 0.000 0.523 293 R N 1.231 121.894 120.500 0.271 0.000 2.978 293 R HA 0.495 4.835 4.340 0.000 0.000 0.298 293 R C 0.004 176.379 176.300 0.126 0.000 1.296 293 R CA -0.181 56.052 56.100 0.221 0.000 1.181 293 R CB -0.382 29.843 30.300 -0.125 0.000 1.348 293 R HN 0.150 nan 8.270 nan 0.000 0.585 294 A N 1.407 124.293 122.820 0.109 0.000 2.363 294 A HA 0.323 4.643 4.320 0.000 0.000 0.270 294 A C -1.578 176.042 177.584 0.061 0.000 1.121 294 A CA -1.496 50.585 52.037 0.073 0.000 0.800 294 A CB 0.536 19.537 19.000 0.002 0.000 1.052 294 A HN 0.284 nan 8.150 nan 0.000 0.493 295 P HA -0.172 nan 4.420 nan 0.000 0.223 295 P C 0.457 177.791 177.300 0.058 0.000 1.144 295 P CA 1.338 64.473 63.100 0.059 0.000 0.783 295 P CB 0.318 32.049 31.700 0.052 0.000 0.771 296 E N -0.293 119.925 120.200 0.031 0.000 2.230 296 E HA 0.031 4.381 4.350 0.000 0.000 0.192 296 E C 2.029 178.629 176.600 0.001 0.000 0.987 296 E CA 0.572 56.983 56.400 0.019 0.000 0.841 296 E CB -0.530 29.155 29.700 -0.025 0.000 0.783 296 E HN 0.273 nan 8.360 nan 0.000 0.481 297 L N 0.405 121.570 121.223 -0.097 0.000 2.492 297 L HA 0.146 4.486 4.340 0.000 0.000 0.223 297 L C 0.298 177.281 176.870 0.190 0.000 1.132 297 L CA 0.122 54.855 54.840 -0.178 0.000 0.850 297 L CB -0.134 41.730 42.059 -0.325 0.000 0.966 297 L HN 0.059 nan 8.230 nan 0.000 0.454 298 L N 0.117 121.408 121.223 0.114 0.000 2.309 298 L HA 0.546 4.886 4.340 0.000 0.000 0.282 298 L C 0.516 177.301 176.870 -0.142 0.000 1.036 298 L CA -0.575 54.260 54.840 -0.008 0.000 0.806 298 L CB 1.411 43.500 42.059 0.051 0.000 1.220 298 L HN -0.079 nan 8.230 nan 0.000 0.429 299 A N 3.883 126.389 122.820 -0.523 0.000 2.346 299 A HA 0.361 4.681 4.320 0.000 0.000 0.252 299 A C -1.601 175.898 177.584 -0.142 0.000 1.089 299 A CA -1.058 50.660 52.037 -0.532 0.000 0.797 299 A CB -0.204 18.371 19.000 -0.708 0.000 1.047 299 A HN 0.656 nan 8.150 nan 0.000 0.494 300 P HA -0.165 nan 4.420 nan 0.000 0.219 300 P C 0.564 177.856 177.300 -0.014 0.000 1.144 300 P CA 1.735 64.835 63.100 0.001 0.000 0.806 300 P CB -0.085 31.631 31.700 0.026 0.000 0.771 301 N N -2.400 116.277 118.700 -0.038 0.000 2.251 301 N HA 0.111 4.851 4.740 0.000 0.000 0.217 301 N C 0.978 176.479 175.510 -0.014 0.000 1.124 301 N CA 0.524 53.561 53.050 -0.021 0.000 0.843 301 N CB 0.020 38.494 38.487 -0.021 0.000 1.024 301 N HN 0.061 nan 8.380 nan 0.000 0.501 302 G N 0.806 109.595 108.800 -0.019 0.000 2.179 302 G HA2 -0.253 3.707 3.960 0.000 0.000 0.260 302 G HA3 -0.253 3.707 3.960 0.000 0.000 0.260 302 G C -0.431 174.488 174.900 0.033 0.000 0.977 302 G CA 0.095 45.207 45.100 0.020 0.000 0.641 302 G HN 0.448 nan 8.290 nan 0.000 0.533 303 D N 0.199 120.566 120.400 -0.055 0.000 2.389 303 D HA 0.388 5.028 4.640 0.000 0.000 0.247 303 D C 0.965 177.169 176.300 -0.159 0.000 1.128 303 D CA -0.207 53.742 54.000 -0.085 0.000 0.884 303 D CB 0.873 41.579 40.800 -0.157 0.000 1.194 303 D HN 0.271 nan 8.370 nan 0.000 0.441 304 L N 3.259 124.431 121.223 -0.086 0.000 2.367 304 L HA 0.090 4.430 4.340 0.000 0.000 0.275 304 L C -0.126 176.675 176.870 -0.115 0.000 1.129 304 L CA -0.453 54.344 54.840 -0.072 0.000 0.839 304 L CB 0.251 42.193 42.059 -0.195 0.000 1.133 304 L HN 0.351 nan 8.230 nan 0.000 0.453 305 Y N 3.749 124.087 120.300 0.063 0.000 2.480 305 Y HA -0.042 4.508 4.550 -0.000 0.000 0.338 305 Y C 1.686 177.381 175.900 -0.341 0.000 1.220 305 Y CA 0.091 58.122 58.100 -0.116 0.000 1.430 305 Y CB 0.297 38.686 38.460 -0.118 0.000 1.311 305 Y HN 0.592 nan 8.280 nan 0.000 0.575 306 N N 0.863 119.344 118.700 -0.365 0.000 2.104 306 N HA -0.171 4.569 4.740 0.000 0.000 0.190 306 N C 1.776 176.529 175.510 -1.262 0.000 1.024 306 N CA 1.860 54.349 53.050 -0.934 0.000 0.853 306 N CB -0.138 37.618 38.487 -1.217 0.000 1.008 306 N HN 0.496 nan 8.380 nan 0.000 0.424 307 V N 0.474 119.834 119.914 -0.923 0.000 2.324 307 V HA -0.237 3.883 4.120 0.000 0.000 0.250 307 V C 1.957 177.786 176.094 -0.441 0.000 1.060 307 V CA 1.690 63.637 62.300 -0.588 0.000 1.042 307 V CB -1.104 30.291 31.823 -0.714 0.000 0.650 307 V HN 0.064 nan 8.190 nan 0.000 0.450 308 F N 1.422 121.251 119.950 -0.202 0.000 2.206 308 F HA 0.184 4.711 4.527 0.000 0.000 0.298 308 F C 2.583 178.226 175.800 -0.261 0.000 1.090 308 F CA 0.691 58.571 58.000 -0.199 0.000 1.323 308 F CB -1.347 37.564 39.000 -0.148 0.000 1.028 308 F HN 0.130 nan 8.300 nan 0.000 0.492 309 A N -0.627 122.114 122.820 -0.133 0.000 1.969 309 A HA -0.146 4.174 4.320 0.000 0.000 0.218 309 A C 1.921 179.578 177.584 0.123 0.000 1.169 309 A CA 1.060 53.077 52.037 -0.034 0.000 0.635 309 A CB -1.073 17.939 19.000 0.020 0.000 0.810 309 A HN 0.463 nan 8.150 nan 0.000 0.445 310 W N -0.456 120.875 121.300 0.052 0.000 2.467 310 W HA 0.151 4.811 4.660 0.000 0.000 0.275 310 W C 2.558 179.074 176.519 -0.005 0.000 1.239 310 W CA 0.360 57.726 57.345 0.035 0.000 1.266 310 W CB -0.944 28.508 29.460 -0.013 0.000 1.112 310 W HN 0.437 nan 8.180 nan 0.000 0.576 311 A N -0.093 122.806 122.820 0.131 0.000 2.014 311 A HA -0.048 4.272 4.320 0.000 0.000 0.218 311 A C 2.084 179.611 177.584 -0.094 0.000 1.163 311 A CA 0.943 52.986 52.037 0.010 0.000 0.652 311 A CB -0.723 18.257 19.000 -0.033 0.000 0.808 311 A HN 0.202 nan 8.150 nan 0.000 0.449 312 L N -0.674 120.449 121.223 -0.168 0.000 2.179 312 L HA -0.088 4.252 4.340 0.000 0.000 0.208 312 L C 1.752 178.625 176.870 0.005 0.000 1.096 312 L CA 0.888 55.541 54.840 -0.311 0.000 0.779 312 L CB -0.585 40.889 42.059 -0.975 0.000 0.922 312 L HN 0.277 nan 8.230 nan 0.000 0.443 313 D N 0.173 120.726 120.400 0.254 0.000 2.117 313 D HA -0.148 4.492 4.640 0.000 0.000 0.197 313 D C 2.334 178.764 176.300 0.217 0.000 0.987 313 D CA 1.124 55.352 54.000 0.380 0.000 0.829 313 D CB -0.180 40.836 40.800 0.359 0.000 0.961 313 D HN 0.108 nan 8.370 nan 0.000 0.460 314 V N 1.285 121.281 119.914 0.137 0.000 2.407 314 V HA -0.209 3.911 4.120 0.000 0.000 0.248 314 V C 2.463 178.592 176.094 0.058 0.000 1.055 314 V CA 0.998 63.345 62.300 0.078 0.000 1.049 314 V CB -0.436 31.415 31.823 0.047 0.000 0.662 314 V HN 0.122 nan 8.190 nan 0.000 0.455 315 L N 0.877 122.120 121.223 0.033 0.000 2.093 315 L HA -0.034 4.306 4.340 0.000 0.000 0.208 315 L C 2.402 179.322 176.870 0.085 0.000 1.085 315 L CA 2.251 57.089 54.840 -0.002 0.000 0.755 315 L CB -0.871 41.124 42.059 -0.108 0.000 0.904 315 L HN 0.206 nan 8.230 nan 0.000 0.435 316 A N -0.712 122.243 122.820 0.226 0.000 1.898 316 A HA -0.221 4.099 4.320 0.000 0.000 0.216 316 A C 2.458 180.150 177.584 0.181 0.000 1.181 316 A CA 1.817 54.049 52.037 0.325 0.000 0.620 316 A CB -0.544 18.730 19.000 0.456 0.000 0.819 316 A HN 0.472 nan 8.150 nan 0.000 0.442 317 K N -0.720 119.760 120.400 0.133 0.000 2.025 317 K HA -0.139 4.181 4.320 0.000 0.000 0.207 317 K C 2.292 178.917 176.600 0.041 0.000 1.049 317 K CA 1.077 57.411 56.287 0.079 0.000 0.933 317 K CB -0.140 32.401 32.500 0.068 0.000 0.714 317 K HN 0.259 nan 8.250 nan 0.000 0.438 318 R N 0.607 121.126 120.500 0.031 0.000 2.096 318 R HA -0.101 4.239 4.340 0.000 0.000 0.235 318 R C 2.292 178.574 176.300 -0.030 0.000 1.127 318 R CA 1.130 57.230 56.100 0.000 0.000 0.968 318 R CB -0.543 29.756 30.300 -0.000 0.000 0.861 318 R HN 0.319 nan 8.270 nan 0.000 0.440 319 L N 0.554 121.766 121.223 -0.017 0.000 2.307 319 L HA 0.042 4.382 4.340 0.000 0.000 0.211 319 L C 2.524 179.370 176.870 -0.040 0.000 1.099 319 L CA 0.614 55.428 54.840 -0.043 0.000 0.816 319 L CB -0.345 41.694 42.059 -0.033 0.000 0.952 319 L HN 0.147 nan 8.230 nan 0.000 0.455 320 R N 0.533 121.032 120.500 -0.002 0.000 2.148 320 R HA -0.069 4.271 4.340 0.000 0.000 0.223 320 R C 2.043 178.300 176.300 -0.071 0.000 1.088 320 R CA 1.426 57.521 56.100 -0.009 0.000 0.985 320 R CB -0.567 29.751 30.300 0.029 0.000 0.880 320 R HN 0.299 nan 8.270 nan 0.000 0.451 321 S N -0.108 115.533 115.700 -0.098 0.000 2.558 321 S HA 0.176 4.646 4.470 0.000 0.000 0.217 321 S C 0.874 175.260 174.600 -0.356 0.000 0.975 321 S CA -0.404 57.697 58.200 -0.166 0.000 0.912 321 S CB -0.070 63.076 63.200 -0.090 0.000 0.776 321 S HN 0.180 nan 8.310 nan 0.000 0.526 322 M N 2.045 121.469 119.600 -0.293 0.000 2.240 322 M HA 0.248 4.728 4.480 0.000 0.000 0.333 322 M C -0.589 175.461 176.300 -0.417 0.000 1.110 322 M CA 0.197 55.297 55.300 -0.334 0.000 1.173 322 M CB 0.284 32.743 32.600 -0.234 0.000 1.458 322 M HN 0.255 nan 8.290 nan 0.000 0.458 323 H N 0.395 119.453 119.070 -0.019 0.000 2.504 323 H HA 0.484 5.039 4.556 -0.000 0.000 0.322 323 H C -1.013 174.197 175.328 -0.198 0.000 1.055 323 H CA -0.685 55.312 56.048 -0.086 0.000 1.231 323 H CB 1.083 30.918 29.762 0.121 0.000 1.417 323 H HN 0.310 nan 8.280 nan 0.000 0.472 324 V N 4.941 124.644 119.914 -0.353 0.000 2.435 324 V HA 0.340 4.460 4.120 0.000 0.000 0.290 324 V C -0.695 175.006 176.094 -0.654 0.000 1.030 324 V CA -0.631 61.487 62.300 -0.304 0.000 0.881 324 V CB 0.695 32.437 31.823 -0.133 0.000 0.983 324 V HN 0.562 nan 8.190 nan 0.000 0.445 325 F N 4.308 124.307 119.950 0.081 0.000 2.540 325 F HA 0.621 5.148 4.527 -0.000 0.000 0.317 325 F C -0.181 175.652 175.800 0.055 0.000 1.104 325 F CA -0.938 57.100 58.000 0.064 0.000 0.913 325 F CB 1.684 40.720 39.000 0.060 0.000 1.170 325 F HN 0.154 nan 8.300 nan 0.000 0.450 326 I N 4.301 124.976 120.570 0.176 0.000 2.331 326 I HA 0.318 4.488 4.170 0.000 0.000 0.292 326 I C -0.695 175.463 176.117 0.068 0.000 0.998 326 I CA -0.753 60.614 61.300 0.111 0.000 1.267 326 I CB 1.327 39.369 38.000 0.070 0.000 1.386 326 I HN 0.402 nan 8.210 nan 0.000 0.476 327 L N 6.504 127.734 121.223 0.012 0.000 2.316 327 L HA 0.449 4.789 4.340 0.000 0.000 0.280 327 L C -0.408 176.330 176.870 -0.220 0.000 1.006 327 L CA -0.297 54.456 54.840 -0.145 0.000 0.836 327 L CB 1.140 43.039 42.059 -0.267 0.000 1.221 327 L HN 0.493 nan 8.230 nan 0.000 0.418 328 D N 3.031 123.333 120.400 -0.163 0.000 2.383 328 D HA 0.032 4.672 4.640 0.000 0.000 0.252 328 D C 0.059 176.233 176.300 -0.209 0.000 1.166 328 D CA 0.566 54.507 54.000 -0.099 0.000 0.879 328 D CB 0.631 41.402 40.800 -0.050 0.000 1.164 328 D HN 0.534 nan 8.370 nan 0.000 0.462 329 Y N 1.099 121.386 120.300 -0.022 0.000 2.462 329 Y HA 0.099 4.649 4.550 0.000 0.000 0.261 329 Y C 1.110 176.996 175.900 -0.024 0.000 1.146 329 Y CA -0.154 57.928 58.100 -0.030 0.000 1.283 329 Y CB 0.410 38.833 38.460 -0.062 0.000 1.090 329 Y HN 0.439 nan 8.280 nan 0.000 0.526 330 D N 2.158 122.612 120.400 0.090 0.000 2.848 330 D HA 0.008 4.648 4.640 0.000 0.000 0.232 330 D C -0.149 176.171 176.300 0.034 0.000 1.107 330 D CA 0.339 54.374 54.000 0.059 0.000 1.020 330 D CB -0.422 40.404 40.800 0.043 0.000 1.148 330 D HN 0.552 nan 8.370 nan 0.000 0.453 331 Q N -1.784 118.039 119.800 0.037 0.000 2.814 331 Q HA 0.313 4.653 4.340 0.000 0.000 0.322 331 Q C -0.839 175.178 176.000 0.028 0.000 0.861 331 Q CA -1.019 54.794 55.803 0.018 0.000 0.773 331 Q CB 0.303 29.036 28.738 -0.008 0.000 1.423 331 Q HN 0.045 nan 8.270 nan 0.000 0.495 332 S N -0.708 115.001 115.700 0.016 0.000 2.585 332 S HA 0.231 4.701 4.470 0.000 0.000 0.273 332 S C -1.994 172.619 174.600 0.021 0.000 1.339 332 S CA -0.646 57.565 58.200 0.019 0.000 1.028 332 S CB 0.788 63.993 63.200 0.009 0.000 0.906 332 S HN 0.514 nan 8.310 nan 0.000 0.528 333 P HA -0.171 nan 4.420 nan 0.000 0.217 333 P C 1.507 178.812 177.300 0.008 0.000 1.148 333 P CA 2.043 65.161 63.100 0.031 0.000 0.834 333 P CB -0.162 31.552 31.700 0.023 0.000 0.783 334 A N -0.329 122.490 122.820 -0.001 0.000 1.832 334 A HA -0.061 4.259 4.320 0.000 0.000 0.214 334 A C 2.538 180.110 177.584 -0.020 0.000 1.200 334 A CA 2.071 54.101 52.037 -0.012 0.000 0.610 334 A CB -1.905 17.089 19.000 -0.010 0.000 0.842 334 A HN 0.250 nan 8.150 nan 0.000 0.444 335 G N -0.661 108.128 108.800 -0.018 0.000 2.513 335 G HA2 -0.361 3.599 3.960 0.000 0.000 0.219 335 G HA3 -0.361 3.599 3.960 0.000 0.000 0.219 335 G C 1.626 176.493 174.900 -0.054 0.000 1.160 335 G CA 1.491 46.573 45.100 -0.031 0.000 0.767 335 G HN 0.547 nan 8.290 nan 0.000 0.571 336 C N -0.169 119.097 119.300 -0.056 0.000 2.413 336 C HA -0.011 4.449 4.460 0.000 0.000 0.277 336 C C 2.847 177.782 174.990 -0.092 0.000 1.228 336 C CA 1.056 60.004 59.018 -0.117 0.000 1.731 336 C CB -0.993 26.715 27.740 -0.053 0.000 2.042 336 C HN 0.608 nan 8.230 nan 0.000 0.468 337 R N 1.148 121.621 120.500 -0.044 0.000 2.105 337 R HA -0.185 4.155 4.340 0.000 0.000 0.239 337 R C 1.517 177.787 176.300 -0.050 0.000 1.135 337 R CA 2.406 58.481 56.100 -0.042 0.000 0.967 337 R CB -0.515 29.765 30.300 -0.033 0.000 0.861 337 R HN 0.562 nan 8.270 nan 0.000 0.442 338 D N -0.089 120.282 120.400 -0.048 0.000 2.117 338 D HA -0.087 4.553 4.640 0.000 0.000 0.198 338 D C 1.835 178.103 176.300 -0.054 0.000 0.982 338 D CA 1.578 55.551 54.000 -0.045 0.000 0.828 338 D CB -0.022 40.756 40.800 -0.036 0.000 0.967 338 D HN 0.420 nan 8.370 nan 0.000 0.464 339 A N 0.524 123.302 122.820 -0.069 0.000 1.877 339 A HA -0.141 4.179 4.320 0.000 0.000 0.216 339 A C 2.052 179.590 177.584 -0.077 0.000 1.186 339 A CA 0.966 52.958 52.037 -0.077 0.000 0.620 339 A CB -0.861 18.075 19.000 -0.108 0.000 0.822 339 A HN 0.271 nan 8.150 nan 0.000 0.443 340 L N -0.723 120.448 121.223 -0.087 0.000 2.081 340 L HA -0.144 4.196 4.340 0.000 0.000 0.212 340 L C 2.123 178.949 176.870 -0.073 0.000 1.080 340 L CA 1.522 56.318 54.840 -0.074 0.000 0.754 340 L CB -0.349 41.678 42.059 -0.054 0.000 0.893 340 L HN 0.315 nan 8.230 nan 0.000 0.433 341 L N -0.814 120.371 121.223 -0.064 0.000 2.093 341 L HA -0.149 4.191 4.340 0.000 0.000 0.208 341 L C 2.512 179.343 176.870 -0.065 0.000 1.085 341 L CA 1.556 56.359 54.840 -0.062 0.000 0.755 341 L CB -1.079 40.950 42.059 -0.050 0.000 0.904 341 L HN 0.461 nan 8.230 nan 0.000 0.435 342 Q N -0.569 119.196 119.800 -0.058 0.000 2.083 342 Q HA -0.117 4.223 4.340 0.000 0.000 0.198 342 Q C 2.344 178.307 176.000 -0.062 0.000 0.969 342 Q CA 0.961 56.735 55.803 -0.049 0.000 0.838 342 Q CB -0.323 28.395 28.738 -0.034 0.000 0.900 342 Q HN 0.467 nan 8.270 nan 0.000 0.436 343 L N 0.619 121.796 121.223 -0.076 0.000 2.081 343 L HA -0.221 4.119 4.340 0.000 0.000 0.212 343 L C 2.361 179.078 176.870 -0.254 0.000 1.080 343 L CA 1.354 56.123 54.840 -0.117 0.000 0.754 343 L CB -0.872 41.115 42.059 -0.120 0.000 0.893 343 L HN 0.231 nan 8.230 nan 0.000 0.433 344 T N -0.656 113.771 114.554 -0.212 0.000 2.751 344 T HA -0.229 4.121 4.350 0.000 0.000 0.268 344 T C 1.951 176.546 174.700 -0.175 0.000 1.045 344 T CA 1.812 63.786 62.100 -0.210 0.000 1.142 344 T CB -0.180 68.612 68.868 -0.125 0.000 0.851 344 T HN 0.380 nan 8.240 nan 0.000 0.474 345 S N 0.152 115.782 115.700 -0.116 0.000 2.500 345 S HA 0.037 4.507 4.470 0.000 0.000 0.239 345 S C 1.833 176.404 174.600 -0.047 0.000 0.989 345 S CA 0.924 59.084 58.200 -0.068 0.000 0.951 345 S CB -0.087 63.090 63.200 -0.038 0.000 0.759 345 S HN 0.653 nan 8.310 nan 0.000 0.523 346 G N 0.165 108.931 108.800 -0.058 0.000 3.596 346 G HA2 0.397 4.357 3.960 0.000 0.000 0.274 346 G HA3 0.397 4.357 3.960 0.000 0.000 0.274 346 G C 0.068 175.003 174.900 0.060 0.000 1.007 346 G CA -0.459 44.666 45.100 0.042 0.000 0.825 346 G HN 0.276 nan 8.290 nan 0.000 0.508 347 M N 1.076 120.588 119.600 -0.146 0.000 2.255 347 M HA 0.307 4.787 4.480 0.000 0.000 0.336 347 M C -0.290 175.974 176.300 -0.060 0.000 1.135 347 M CA -0.331 54.886 55.300 -0.140 0.000 1.145 347 M CB 2.088 34.488 32.600 -0.333 0.000 1.473 347 M HN -0.251 nan 8.290 nan 0.000 0.462 348 V N 3.269 123.143 119.914 -0.067 0.000 2.385 348 V HA 0.150 4.270 4.120 0.000 0.000 0.269 348 V C 0.282 176.372 176.094 -0.007 0.000 1.043 348 V CA -0.604 61.637 62.300 -0.097 0.000 0.906 348 V CB 0.589 32.258 31.823 -0.256 0.000 0.995 348 V HN 0.862 nan 8.190 nan 0.000 0.467 349 Q N 3.767 123.552 119.800 -0.026 0.000 2.185 349 Q HA 0.815 5.155 4.340 0.000 0.000 0.225 349 Q C -0.173 175.806 176.000 -0.035 0.000 0.983 349 Q CA -0.708 55.081 55.803 -0.022 0.000 0.950 349 Q CB 1.835 30.539 28.738 -0.057 0.000 1.176 349 Q HN 0.698 nan 8.270 nan 0.000 0.510 350 T N -2.986 111.538 114.554 -0.051 0.000 2.787 350 T HA 0.454 4.804 4.350 0.000 0.000 0.297 350 T C -1.040 173.581 174.700 -0.131 0.000 1.221 350 T CA -0.854 61.216 62.100 -0.049 0.000 1.006 350 T CB 1.031 69.942 68.868 0.070 0.000 1.328 350 T HN 0.664 nan 8.240 nan 0.000 0.509 351 H N -0.508 118.594 119.070 0.054 0.000 2.483 351 H HA 0.627 5.183 4.556 0.000 0.000 0.338 351 H C 0.645 176.006 175.328 0.055 0.000 1.152 351 H CA -0.382 55.693 56.048 0.045 0.000 1.264 351 H CB 1.339 31.122 29.762 0.035 0.000 1.510 351 H HN 0.730 nan 8.280 nan 0.000 0.530 352 V N 0.002 120.022 119.914 0.177 0.000 3.214 352 V HA 0.161 4.281 4.120 0.000 0.000 0.306 352 V C 1.048 177.201 176.094 0.098 0.000 1.078 352 V CA -0.415 61.960 62.300 0.125 0.000 1.077 352 V CB 1.391 33.266 31.823 0.087 0.000 1.121 352 V HN 0.870 nan 8.190 nan 0.000 0.468 353 T N 0.711 115.299 114.554 0.057 0.000 3.051 353 T HA 0.192 4.542 4.350 0.000 0.000 0.255 353 T C 0.664 175.348 174.700 -0.025 0.000 1.085 353 T CA 1.072 63.186 62.100 0.024 0.000 1.109 353 T CB -0.259 68.633 68.868 0.040 0.000 0.921 353 T HN 1.122 nan 8.240 nan 0.000 0.488 354 T N -1.350 113.162 114.554 -0.071 0.000 2.887 354 T HA 0.504 4.854 4.350 0.000 0.000 0.292 354 T C -2.389 172.276 174.700 -0.059 0.000 1.087 354 T CA -1.551 60.501 62.100 -0.080 0.000 1.009 354 T CB 1.449 70.236 68.868 -0.135 0.000 1.203 354 T HN -0.324 nan 8.240 nan 0.000 0.518 355 P HA 0.104 nan 4.420 nan 0.000 0.217 355 P C 1.599 178.882 177.300 -0.028 0.000 1.150 355 P CA 0.910 63.996 63.100 -0.024 0.000 0.832 355 P CB -0.269 31.420 31.700 -0.018 0.000 0.787 356 G N -1.221 107.550 108.800 -0.049 0.000 2.920 356 G HA2 -0.081 3.879 3.960 0.000 0.000 0.208 356 G HA3 -0.081 3.879 3.960 0.000 0.000 0.208 356 G C 1.446 176.312 174.900 -0.057 0.000 1.159 356 G CA 0.122 45.197 45.100 -0.042 0.000 0.784 356 G HN 0.124 nan 8.290 nan 0.000 0.535 357 S N 0.750 116.383 115.700 -0.112 0.000 2.359 357 S HA -0.143 4.327 4.470 0.000 0.000 0.223 357 S C 2.320 176.973 174.600 0.090 0.000 1.039 357 S CA 0.798 58.934 58.200 -0.106 0.000 1.042 357 S CB -0.140 62.995 63.200 -0.109 0.000 0.915 357 S HN 0.279 nan 8.310 nan 0.000 0.439 358 I N 1.903 122.505 120.570 0.054 0.000 2.127 358 I HA -0.121 4.049 4.170 0.000 0.000 0.241 358 I C -0.718 175.429 176.117 0.051 0.000 1.075 358 I CA 1.580 62.913 61.300 0.056 0.000 1.334 358 I CB -2.757 35.262 38.000 0.032 0.000 1.040 358 I HN 0.206 nan 8.210 nan 0.000 0.405 359 P HA -0.101 nan 4.420 nan 0.000 0.215 359 P C 1.803 179.133 177.300 0.050 0.000 1.153 359 P CA 1.698 64.817 63.100 0.032 0.000 0.853 359 P CB -0.142 31.571 31.700 0.022 0.000 0.788 360 T N -0.528 114.073 114.554 0.079 0.000 2.746 360 T HA -0.123 4.227 4.350 0.000 0.000 0.267 360 T C 1.780 176.547 174.700 0.112 0.000 1.039 360 T CA 1.084 63.256 62.100 0.120 0.000 1.142 360 T CB -0.902 68.097 68.868 0.218 0.000 0.866 360 T HN 0.056 nan 8.240 nan 0.000 0.444 361 I N 0.340 120.987 120.570 0.127 0.000 2.179 361 I HA -0.203 3.967 4.170 0.000 0.000 0.242 361 I C 2.782 178.905 176.117 0.011 0.000 1.088 361 I CA 0.773 62.111 61.300 0.065 0.000 1.357 361 I CB -0.342 37.708 38.000 0.084 0.000 1.051 361 I HN 0.337 nan 8.210 nan 0.000 0.409 362 C N 1.014 120.322 119.300 0.013 0.000 2.413 362 C HA -0.218 4.242 4.460 0.000 0.000 0.277 362 C C 2.456 177.441 174.990 -0.008 0.000 1.228 362 C CA 1.516 60.527 59.018 -0.012 0.000 1.731 362 C CB -1.033 26.706 27.740 -0.002 0.000 2.042 362 C HN 0.527 nan 8.230 nan 0.000 0.468 363 D N 0.272 120.679 120.400 0.012 0.000 2.178 363 D HA -0.106 4.534 4.640 0.000 0.000 0.201 363 D C 2.008 178.319 176.300 0.019 0.000 0.980 363 D CA 0.567 54.576 54.000 0.016 0.000 0.842 363 D CB -0.615 40.200 40.800 0.025 0.000 0.948 363 D HN 0.375 nan 8.370 nan 0.000 0.472 364 L N 0.866 122.100 121.223 0.019 0.000 1.994 364 L HA -0.114 4.226 4.340 0.000 0.000 0.208 364 L C 2.033 178.915 176.870 0.019 0.000 1.071 364 L CA 1.907 56.761 54.840 0.024 0.000 0.745 364 L CB -0.893 41.170 42.059 0.008 0.000 0.892 364 L HN 0.005 nan 8.230 nan 0.000 0.431 365 A N 0.183 122.977 122.820 -0.044 0.000 1.972 365 A HA -0.198 4.122 4.320 0.000 0.000 0.219 365 A C 2.259 179.820 177.584 -0.039 0.000 1.169 365 A CA 1.431 53.400 52.037 -0.114 0.000 0.635 365 A CB -0.430 18.451 19.000 -0.197 0.000 0.810 365 A HN 0.553 nan 8.150 nan 0.000 0.446 366 R N -1.306 119.190 120.500 -0.008 0.000 2.127 366 R HA -0.007 4.333 4.340 0.000 0.000 0.217 366 R C 2.029 178.350 176.300 0.035 0.000 1.074 366 R CA 1.458 57.565 56.100 0.012 0.000 0.991 366 R CB -0.559 29.744 30.300 0.004 0.000 0.895 366 R HN 0.446 nan 8.270 nan 0.000 0.450 367 T N 1.245 115.824 114.554 0.042 0.000 2.821 367 T HA -0.115 4.235 4.350 0.000 0.000 0.267 367 T C 1.305 176.031 174.700 0.044 0.000 1.046 367 T CA 1.021 63.141 62.100 0.033 0.000 1.139 367 T CB -0.227 68.657 68.868 0.027 0.000 0.871 367 T HN 0.140 nan 8.240 nan 0.000 0.454 368 F N 2.433 122.336 119.950 -0.078 0.000 2.084 368 F HA 0.053 4.580 4.527 0.000 0.000 0.296 368 F C 2.451 178.181 175.800 -0.116 0.000 1.111 368 F CA 0.957 58.895 58.000 -0.103 0.000 1.224 368 F CB -0.834 38.096 39.000 -0.116 0.000 0.991 368 F HN 0.133 nan 8.300 nan 0.000 0.471 369 A N 1.663 124.659 122.820 0.293 0.000 1.883 369 A HA -0.256 4.064 4.320 0.000 0.000 0.217 369 A C 2.361 179.956 177.584 0.019 0.000 1.186 369 A CA 2.290 54.421 52.037 0.157 0.000 0.624 369 A CB -0.996 18.055 19.000 0.086 0.000 0.822 369 A HN 0.615 nan 8.150 nan 0.000 0.444 370 R N -0.303 120.197 120.500 0.000 0.000 2.073 370 R HA -0.127 4.213 4.340 0.000 0.000 0.234 370 R C 2.085 178.345 176.300 -0.068 0.000 1.134 370 R CA 1.757 57.842 56.100 -0.025 0.000 0.952 370 R CB -0.579 29.712 30.300 -0.016 0.000 0.850 370 R HN 0.635 nan 8.270 nan 0.000 0.433 371 E N 0.544 120.678 120.200 -0.110 0.000 2.028 371 E HA -0.101 4.249 4.350 0.000 0.000 0.190 371 E C 2.005 178.480 176.600 -0.208 0.000 0.984 371 E CA 1.305 57.616 56.400 -0.149 0.000 0.800 371 E CB 0.094 29.697 29.700 -0.162 0.000 0.758 371 E HN 0.415 nan 8.360 nan 0.000 0.448 372 M N -0.038 119.344 119.600 -0.363 0.000 2.534 372 M HA 0.186 4.666 4.480 0.000 0.000 0.263 372 M C 1.009 177.114 176.300 -0.324 0.000 1.152 372 M CA 0.236 55.278 55.300 -0.429 0.000 1.145 372 M CB 0.970 33.085 32.600 -0.810 0.000 1.333 372 M HN 0.001 nan 8.290 nan 0.000 0.477 373 G N 0.991 109.659 108.800 -0.220 0.000 2.483 373 G HA2 0.227 4.187 3.960 0.000 0.000 0.248 373 G HA3 0.227 4.187 3.960 0.000 0.000 0.248 373 G C -0.668 174.188 174.900 -0.074 0.000 1.248 373 G CA -0.220 44.824 45.100 -0.093 0.000 0.838 373 G HN 0.264 nan 8.290 nan 0.000 0.566 374 E N 0.000 120.175 120.200 -0.042 0.000 2.725 374 E HA 0.000 4.350 4.350 0.000 0.000 0.291 374 E CA 0.000 56.386 56.400 -0.024 0.000 0.976 374 E CB 0.000 29.688 29.700 -0.019 0.000 0.812 374 E HN 0.000 nan 8.360 nan 0.000 0.440