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 3gw5_1_A DATA FIRST_RESID 4 DATA SEQUENCE GNTTSSVILT NYMDTQYYGE IGIGTPPQTF KVVFDTGSSN VWVPSSKcSR DATA SEQUENCE LYTAcVYHKL FDASDSSSYK HNGTELTLRY STGTVSGFLS QDIITVGGIT DATA SEQUENCE VTQMFGEVTE MPALPFMLAE FDGVVGMGFI EQAIGRVTPI FDNIISQGVL DATA SEQUENCE KEDVFSFYYN RDSENSQSLG GQIVLGGSDP QHYEGNFHYI NLIKTGVWQI DATA SEQUENCE QMKGVSVGSS TLLCEDGCLA LVDTGASYIS GSTSSIEKLM EALGAKKRLF DATA SEQUENCE DYVVKCNEGP TLPDISFHLG GKEYTLTSAD YVFQESYSSK KLCTLAIHAM DATA SEQUENCE DIPPPTGPTW ALGATFIRKF YTEFDRRNNR IGFALAR 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 4.001 3.960 0.068 0.000 0.244 4 G C 0.000 174.912 174.900 0.019 0.000 0.946 4 G CA 0.000 45.107 45.100 0.012 0.000 0.502 5 N N -0.753 117.960 118.700 0.022 0.000 2.240 5 N HA 0.514 5.295 4.740 0.068 0.000 0.240 5 N C 0.327 175.856 175.510 0.032 0.000 1.277 5 N CA 0.630 53.697 53.050 0.027 0.000 0.873 5 N CB 1.039 39.540 38.487 0.024 0.000 1.222 5 N HN 0.640 nan 8.380 nan 0.000 0.507 6 T N 1.389 115.963 114.554 0.032 0.000 2.856 6 T HA 0.524 4.914 4.350 0.068 0.000 0.292 6 T C 0.374 175.104 174.700 0.051 0.000 0.980 6 T CA 0.190 62.311 62.100 0.035 0.000 1.091 6 T CB 1.224 70.109 68.868 0.027 0.000 0.936 6 T HN 0.533 nan 8.240 nan 0.000 0.503 7 T N -0.251 114.335 114.554 0.054 0.000 2.985 7 T HA 0.531 4.921 4.350 0.068 0.000 0.315 7 T C -0.357 174.376 174.700 0.056 0.000 1.001 7 T CA -0.802 61.339 62.100 0.069 0.000 1.016 7 T CB 0.804 69.721 68.868 0.082 0.000 0.993 7 T HN 0.313 nan 8.240 nan 0.000 0.454 8 S N 2.752 118.481 115.700 0.049 0.000 2.554 8 S HA 0.725 5.236 4.470 0.068 0.000 0.278 8 S C 0.415 175.023 174.600 0.012 0.000 1.242 8 S CA -0.841 57.376 58.200 0.027 0.000 1.051 8 S CB 1.119 64.330 63.200 0.018 0.000 0.986 8 S HN 1.061 nan 8.310 nan 0.000 0.502 9 S N 1.395 117.096 115.700 0.003 0.000 2.537 9 S HA 0.764 5.275 4.470 0.068 0.000 0.301 9 S C -0.844 173.724 174.600 -0.054 0.000 1.092 9 S CA -0.693 57.496 58.200 -0.018 0.000 1.048 9 S CB 1.165 64.379 63.200 0.023 0.000 1.053 9 S HN 0.380 nan 8.310 nan 0.000 0.501 10 V N 3.600 123.441 119.914 -0.121 0.000 2.483 10 V HA 0.408 4.569 4.120 0.068 0.000 0.297 10 V C -0.164 175.869 176.094 -0.101 0.000 1.027 10 V CA -0.776 61.447 62.300 -0.129 0.000 0.855 10 V CB 1.406 33.073 31.823 -0.261 0.000 0.995 10 V HN 0.938 nan 8.190 nan 0.000 0.424 11 I N 5.602 126.153 120.570 -0.032 0.000 2.588 11 I HA 0.226 4.436 4.170 0.068 0.000 0.283 11 I C -0.290 175.818 176.117 -0.016 0.000 1.119 11 I CA 0.231 61.526 61.300 -0.008 0.000 1.419 11 I CB 0.599 38.607 38.000 0.013 0.000 1.394 11 I HN 0.367 nan 8.210 nan 0.000 0.562 12 L N 5.647 126.861 121.223 -0.015 0.000 2.334 12 L HA 0.454 4.835 4.340 0.068 0.000 0.276 12 L C -0.030 176.762 176.870 -0.130 0.000 1.014 12 L CA -0.669 54.149 54.840 -0.037 0.000 0.815 12 L CB 1.885 43.983 42.059 0.064 0.000 1.268 12 L HN 0.502 nan 8.230 nan 0.000 0.428 13 T N 1.369 115.706 114.554 -0.361 0.000 2.845 13 T HA 0.185 4.576 4.350 0.068 0.000 0.288 13 T C -0.124 174.282 174.700 -0.490 0.000 0.980 13 T CA -0.361 61.466 62.100 -0.456 0.000 1.071 13 T CB 0.779 69.213 68.868 -0.723 0.000 0.941 13 T HN 0.396 nan 8.240 nan 0.000 0.487 14 N N 2.179 120.656 118.700 -0.372 0.000 2.476 14 N HA 0.137 4.918 4.740 0.068 0.000 0.257 14 N C -1.723 173.610 175.510 -0.295 0.000 0.970 14 N CA -0.645 52.056 53.050 -0.581 0.000 0.938 14 N CB 0.456 38.641 38.487 -0.503 0.000 1.144 14 N HN 0.632 nan 8.380 nan 0.000 0.500 15 Y N 5.594 125.677 120.300 -0.362 0.000 2.434 15 Y HA 0.301 4.891 4.550 0.067 0.000 0.341 15 Y C 0.791 176.595 175.900 -0.160 0.000 0.965 15 Y CA -0.275 57.734 58.100 -0.152 0.000 1.205 15 Y CB 0.266 38.734 38.460 0.013 0.000 1.121 15 Y HN 0.665 nan 8.280 nan 0.000 0.507 16 M N 4.790 124.099 119.600 -0.485 0.000 2.682 16 M HA -0.383 4.138 4.480 0.068 0.000 0.196 16 M C -0.104 176.090 176.300 -0.178 0.000 0.542 16 M CA 1.398 56.445 55.300 -0.421 0.000 0.593 16 M CB -1.068 31.126 32.600 -0.676 0.000 2.183 16 M HN 0.782 nan 8.290 nan 0.000 0.663 17 D N -1.767 118.546 120.400 -0.145 0.000 3.059 17 D HA -0.195 4.486 4.640 0.068 0.000 0.220 17 D C 1.076 177.523 176.300 0.245 0.000 1.169 17 D CA 1.836 55.881 54.000 0.075 0.000 0.902 17 D CB -1.242 39.735 40.800 0.295 0.000 1.116 17 D HN 0.867 nan 8.370 nan 0.000 0.417 18 T N -4.372 110.229 114.554 0.078 0.000 2.964 18 T HA 0.129 4.520 4.350 0.068 0.000 0.250 18 T C 0.647 175.438 174.700 0.151 0.000 0.982 18 T CA -0.101 62.101 62.100 0.171 0.000 0.959 18 T CB 0.817 69.724 68.868 0.066 0.000 1.141 18 T HN 0.074 nan 8.240 nan 0.000 0.494 19 Q N 0.519 120.377 119.800 0.097 0.000 2.325 19 Q HA 0.516 4.897 4.340 0.068 0.000 0.270 19 Q C -1.939 174.050 176.000 -0.018 0.000 1.020 19 Q CA -0.689 55.223 55.803 0.181 0.000 0.785 19 Q CB 2.100 31.052 28.738 0.357 0.000 1.259 19 Q HN 0.496 nan 8.270 nan 0.000 0.452 20 Y N 2.434 122.721 120.300 -0.021 0.000 2.341 20 Y HA 0.481 5.073 4.550 0.070 0.000 0.338 20 Y C -0.612 175.319 175.900 0.052 0.000 0.965 20 Y CA -0.893 57.108 58.100 -0.166 0.000 1.108 20 Y CB 1.187 39.237 38.460 -0.684 0.000 1.180 20 Y HN 0.543 nan 8.280 nan 0.000 0.458 21 Y N 0.093 120.464 120.300 0.118 0.000 2.638 21 Y HA 0.949 5.539 4.550 0.068 0.000 0.335 21 Y C -0.464 175.548 175.900 0.187 0.000 1.155 21 Y CA -1.564 56.608 58.100 0.120 0.000 1.046 21 Y CB 1.145 39.621 38.460 0.027 0.000 1.303 21 Y HN 0.644 nan 8.280 nan 0.000 0.460 22 G N -0.088 108.968 108.800 0.427 0.000 3.262 22 G HA2 0.563 4.563 3.960 0.068 0.000 0.229 22 G HA3 0.563 4.563 3.960 0.068 0.000 0.229 22 G C -1.804 173.312 174.900 0.360 0.000 1.280 22 G CA -0.999 44.318 45.100 0.362 0.000 0.951 22 G HN 0.840 nan 8.290 nan 0.000 0.589 23 E N -0.819 119.554 120.200 0.288 0.000 2.272 23 E HA 0.565 4.956 4.350 0.068 0.000 0.269 23 E C -0.919 175.791 176.600 0.184 0.000 0.877 23 E CA -0.762 55.756 56.400 0.197 0.000 0.755 23 E CB 2.008 31.792 29.700 0.140 0.000 1.192 23 E HN 0.585 nan 8.360 nan 0.000 0.422 24 I N -0.335 120.311 120.570 0.128 0.000 3.002 24 I HA 0.838 5.049 4.170 0.068 0.000 0.310 24 I C -0.226 175.950 176.117 0.098 0.000 1.087 24 I CA -1.128 60.232 61.300 0.099 0.000 1.017 24 I CB 2.296 40.313 38.000 0.029 0.000 1.226 24 I HN 0.500 nan 8.210 nan 0.000 0.443 25 G N 3.972 112.815 108.800 0.071 0.000 2.470 25 G HA2 0.731 4.732 3.960 0.068 0.000 0.320 25 G HA3 0.731 4.732 3.960 0.068 0.000 0.320 25 G C -1.027 173.915 174.900 0.070 0.000 1.245 25 G CA -0.673 44.478 45.100 0.085 0.000 0.935 25 G HN 0.585 nan 8.290 nan 0.000 0.476 26 I N 1.859 122.517 120.570 0.146 0.000 2.465 26 I HA 0.706 4.917 4.170 0.068 0.000 0.291 26 I C 0.676 176.953 176.117 0.268 0.000 1.014 26 I CA -0.305 61.033 61.300 0.063 0.000 1.093 26 I CB 1.758 39.637 38.000 -0.200 0.000 1.267 26 I HN 0.971 nan 8.210 nan 0.000 0.431 27 G N 4.113 113.051 108.800 0.229 0.000 2.631 27 G HA2 -0.101 3.900 3.960 0.068 0.000 0.504 27 G HA3 -0.101 3.900 3.960 0.068 0.000 0.504 27 G C -0.724 174.296 174.900 0.200 0.000 1.306 27 G CA -0.921 44.372 45.100 0.322 0.000 0.897 27 G HN 0.571 nan 8.290 nan 0.000 0.520 28 T N 3.357 118.020 114.554 0.183 0.000 2.890 28 T HA 0.674 5.064 4.350 0.068 0.000 0.295 28 T C -2.309 172.449 174.700 0.097 0.000 0.993 28 T CA -0.485 61.687 62.100 0.120 0.000 0.979 28 T CB 2.547 71.479 68.868 0.106 0.000 0.967 28 T HN 0.661 nan 8.240 nan 0.000 0.441 29 P HA 0.273 nan 4.420 nan 0.000 0.273 29 P C -2.768 174.584 177.300 0.086 0.000 1.250 29 P CA -1.680 61.459 63.100 0.065 0.000 0.793 29 P CB -0.465 31.259 31.700 0.040 0.000 1.011 30 P HA 0.112 nan 4.420 nan 0.000 0.271 30 P C -0.542 176.806 177.300 0.080 0.000 1.226 30 P CA 0.422 63.578 63.100 0.094 0.000 0.765 30 P CB 0.390 32.129 31.700 0.065 0.000 0.835 31 Q N 1.367 121.255 119.800 0.147 0.000 2.278 31 Q HA 0.327 4.708 4.340 0.068 0.000 0.257 31 Q C 0.376 176.336 176.000 -0.066 0.000 0.928 31 Q CA -0.506 55.330 55.803 0.055 0.000 0.932 31 Q CB 1.059 29.945 28.738 0.247 0.000 1.221 31 Q HN 0.461 nan 8.270 nan 0.000 0.434 32 T N -0.388 113.993 114.554 -0.288 0.000 2.845 32 T HA 0.626 5.017 4.350 0.068 0.000 0.288 32 T C -0.475 173.859 174.700 -0.610 0.000 0.980 32 T CA -0.396 61.556 62.100 -0.247 0.000 1.071 32 T CB 0.383 69.170 68.868 -0.135 0.000 0.941 32 T HN 0.277 nan 8.240 nan 0.000 0.487 33 F N 0.467 120.411 119.950 -0.011 0.000 2.576 33 F HA 0.501 5.068 4.527 0.068 0.000 0.313 33 F C 0.398 176.181 175.800 -0.028 0.000 1.078 33 F CA -1.312 56.667 58.000 -0.036 0.000 0.921 33 F CB 2.361 41.301 39.000 -0.100 0.000 1.232 33 F HN 0.423 nan 8.300 nan 0.000 0.459 34 K N 2.652 123.136 120.400 0.140 0.000 2.276 34 K HA 0.621 4.982 4.320 0.068 0.000 0.285 34 K C -0.913 175.698 176.600 0.018 0.000 1.062 34 K CA -0.554 55.807 56.287 0.123 0.000 0.918 34 K CB 1.288 33.790 32.500 0.003 0.000 1.055 34 K HN 0.473 nan 8.250 nan 0.000 0.477 35 V N -0.465 119.420 119.914 -0.048 0.000 3.007 35 V HA 0.498 4.659 4.120 0.068 0.000 0.311 35 V C -0.388 175.455 176.094 -0.418 0.000 1.120 35 V CA -1.183 60.919 62.300 -0.330 0.000 0.980 35 V CB 1.811 33.301 31.823 -0.555 0.000 1.033 35 V HN 0.344 nan 8.190 nan 0.000 0.429 36 V N 2.994 122.535 119.914 -0.621 0.000 2.498 36 V HA 0.406 4.567 4.120 0.068 0.000 0.279 36 V C -0.351 175.476 176.094 -0.446 0.000 1.048 36 V CA 0.081 62.082 62.300 -0.497 0.000 0.967 36 V CB 0.779 32.165 31.823 -0.728 0.000 0.988 36 V HN 0.718 nan 8.190 nan 0.000 0.473 37 F N 3.182 123.116 119.950 -0.027 0.000 2.350 37 F HA 0.389 4.957 4.527 0.068 0.000 0.365 37 F C 0.268 176.088 175.800 0.034 0.000 1.122 37 F CA -0.463 57.549 58.000 0.020 0.000 1.139 37 F CB 0.865 39.923 39.000 0.097 0.000 1.220 37 F HN 0.467 nan 8.300 nan 0.000 0.499 38 D N 1.869 122.296 120.400 0.044 0.000 2.453 38 D HA 0.149 4.830 4.640 0.068 0.000 0.238 38 D C 0.928 177.202 176.300 -0.044 0.000 1.088 38 D CA -0.453 53.531 54.000 -0.025 0.000 0.854 38 D CB 1.190 41.971 40.800 -0.031 0.000 1.076 38 D HN 0.507 nan 8.370 nan 0.000 0.533 39 T N 0.022 114.471 114.554 -0.175 0.000 3.072 39 T HA 0.065 4.455 4.350 0.068 0.000 0.266 39 T C 1.735 176.535 174.700 0.167 0.000 1.127 39 T CA 0.463 62.483 62.100 -0.132 0.000 1.107 39 T CB 0.070 68.543 68.868 -0.660 0.000 0.910 39 T HN 0.340 nan 8.240 nan 0.000 0.513 40 G N 1.059 109.926 108.800 0.113 0.000 2.985 40 G HA2 0.352 4.353 3.960 0.068 0.000 0.209 40 G HA3 0.352 4.353 3.960 0.068 0.000 0.209 40 G C 0.494 175.513 174.900 0.199 0.000 1.165 40 G CA 0.247 45.450 45.100 0.171 0.000 0.776 40 G HN 0.782 nan 8.290 nan 0.000 0.541 41 S N -2.266 113.555 115.700 0.202 0.000 2.685 41 S HA 0.672 5.183 4.470 0.068 0.000 0.282 41 S C -0.016 174.698 174.600 0.190 0.000 1.159 41 S CA -0.202 58.134 58.200 0.227 0.000 0.833 41 S CB 1.908 65.332 63.200 0.373 0.000 1.151 41 S HN -0.101 nan 8.310 nan 0.000 0.485 42 S N 0.044 115.849 115.700 0.174 0.000 2.787 42 S HA 0.368 4.879 4.470 0.068 0.000 0.255 42 S C -0.456 174.219 174.600 0.126 0.000 1.051 42 S CA -0.382 57.903 58.200 0.143 0.000 1.124 42 S CB -0.214 63.069 63.200 0.138 0.000 1.104 42 S HN 0.712 nan 8.310 nan 0.000 0.623 43 N N 1.028 119.823 118.700 0.159 0.000 2.456 43 N HA 0.514 5.295 4.740 0.068 0.000 0.296 43 N C -0.918 174.699 175.510 0.178 0.000 1.102 43 N CA -0.352 52.798 53.050 0.166 0.000 0.924 43 N CB 1.398 39.994 38.487 0.181 0.000 1.186 43 N HN -0.101 nan 8.380 nan 0.000 0.492 44 V N 2.916 122.911 119.914 0.134 0.000 2.439 44 V HA 0.567 4.727 4.120 0.068 0.000 0.282 44 V C -0.528 175.686 176.094 0.200 0.000 1.039 44 V CA -0.437 61.897 62.300 0.057 0.000 0.913 44 V CB 0.242 32.064 31.823 -0.003 0.000 0.983 44 V HN 0.672 nan 8.190 nan 0.000 0.460 45 W N 4.898 126.157 121.300 -0.068 0.000 3.248 45 W HA 0.803 5.503 4.660 0.067 0.000 0.311 45 W C -1.784 174.615 176.519 -0.201 0.000 1.258 45 W CA -1.122 56.174 57.345 -0.082 0.000 1.191 45 W CB 1.149 30.563 29.460 -0.077 0.000 1.389 45 W HN 0.561 nan 8.180 nan 0.000 0.561 46 V N -1.715 118.227 119.914 0.045 0.000 3.159 46 V HA 0.708 4.869 4.120 0.068 0.000 0.308 46 V C -2.888 173.250 176.094 0.073 0.000 1.190 46 V CA -3.037 59.145 62.300 -0.198 0.000 1.037 46 V CB 1.714 33.029 31.823 -0.847 0.000 1.060 46 V HN 0.316 nan 8.190 nan 0.000 0.437 47 P HA 0.252 nan 4.420 nan 0.000 0.268 47 P C -0.374 177.002 177.300 0.127 0.000 1.205 47 P CA 0.458 63.628 63.100 0.116 0.000 0.771 47 P CB 0.754 32.541 31.700 0.144 0.000 0.858 48 S N 1.103 116.864 115.700 0.102 0.000 2.617 48 S HA 0.226 4.737 4.470 0.068 0.000 0.283 48 S C 1.453 176.147 174.600 0.156 0.000 1.189 48 S CA -0.140 58.153 58.200 0.154 0.000 1.036 48 S CB 0.297 63.558 63.200 0.102 0.000 1.014 48 S HN 0.449 nan 8.310 nan 0.000 0.522 49 S N 3.294 119.084 115.700 0.150 0.000 2.469 49 S HA -0.029 4.481 4.470 0.068 0.000 0.238 49 S C 1.094 175.753 174.600 0.098 0.000 0.998 49 S CA 0.817 59.074 58.200 0.095 0.000 0.957 49 S CB -0.362 62.857 63.200 0.031 0.000 0.764 49 S HN 0.741 nan 8.310 nan 0.000 0.514 50 K N 0.212 120.696 120.400 0.141 0.000 2.444 50 K HA 0.261 4.622 4.320 0.068 0.000 0.193 50 K C 0.406 177.091 176.600 0.141 0.000 1.024 50 K CA -0.159 56.215 56.287 0.144 0.000 1.077 50 K CB -0.058 32.567 32.500 0.208 0.000 0.833 50 K HN 0.439 nan 8.250 nan 0.000 0.517 51 c N 1.752 120.429 118.600 0.128 0.000 2.629 51 c HA 0.200 4.811 4.570 0.068 0.000 0.410 51 c C 0.880 175.068 174.090 0.163 0.000 1.339 51 c CA -0.549 55.855 56.329 0.125 0.000 1.810 51 c CB -0.496 42.059 42.510 0.075 0.000 2.549 51 c HN 0.427 nan 8.230 nan 0.000 0.589 52 S N 4.372 120.211 115.700 0.232 0.000 2.549 52 S HA 0.160 4.671 4.470 0.068 0.000 0.283 52 S C 1.340 176.045 174.600 0.175 0.000 1.320 52 S CA -0.125 58.182 58.200 0.179 0.000 1.058 52 S CB 0.353 63.642 63.200 0.148 0.000 0.882 52 S HN 0.876 nan 8.310 nan 0.000 0.498 53 R N 2.691 123.244 120.500 0.088 0.000 2.341 53 R HA -0.042 4.339 4.340 0.068 0.000 0.213 53 R C 1.584 177.903 176.300 0.031 0.000 1.082 53 R CA 0.359 56.496 56.100 0.061 0.000 1.017 53 R CB -0.349 29.962 30.300 0.018 0.000 0.860 53 R HN 0.552 nan 8.270 nan 0.000 0.473 54 L N 0.012 121.223 121.223 -0.020 0.000 2.191 54 L HA -0.135 4.246 4.340 0.068 0.000 0.212 54 L C 0.049 176.782 176.870 -0.228 0.000 1.103 54 L CA 1.458 56.209 54.840 -0.148 0.000 0.769 54 L CB -0.156 41.754 42.059 -0.249 0.000 0.908 54 L HN 0.024 nan 8.230 nan 0.000 0.438 55 Y N -0.407 119.919 120.300 0.044 0.000 2.452 55 Y HA 0.136 4.727 4.550 0.068 0.000 0.348 55 Y C 1.917 177.867 175.900 0.084 0.000 0.985 55 Y CA -0.061 58.075 58.100 0.060 0.000 1.214 55 Y CB 0.348 38.838 38.460 0.051 0.000 1.136 55 Y HN -0.103 nan 8.280 nan 0.000 0.523 56 T N 1.625 116.308 114.554 0.216 0.000 2.833 56 T HA -0.230 4.161 4.350 0.068 0.000 0.269 56 T C 2.111 176.984 174.700 0.289 0.000 1.054 56 T CA 1.494 63.732 62.100 0.229 0.000 1.135 56 T CB -0.075 68.909 68.868 0.194 0.000 0.869 56 T HN 0.799 nan 8.240 nan 0.000 0.466 57 A N 0.326 123.314 122.820 0.280 0.000 2.019 57 A HA -0.101 4.260 4.320 0.068 0.000 0.219 57 A C 2.418 180.195 177.584 0.321 0.000 1.164 57 A CA 1.166 53.395 52.037 0.320 0.000 0.644 57 A CB -1.009 18.188 19.000 0.330 0.000 0.805 57 A HN 0.637 nan 8.150 nan 0.000 0.449 58 c N -1.343 117.403 118.600 0.242 0.000 2.618 58 c HA 0.177 4.788 4.570 0.068 0.000 0.264 58 c C 2.405 176.565 174.090 0.117 0.000 1.334 58 c CA 0.353 56.793 56.329 0.185 0.000 1.731 58 c CB -1.000 41.609 42.510 0.166 0.000 1.852 58 c HN 0.454 nan 8.230 nan 0.000 0.566 59 V N -0.972 118.992 119.914 0.084 0.000 2.535 59 V HA -0.100 4.061 4.120 0.068 0.000 0.246 59 V C 1.447 177.404 176.094 -0.228 0.000 1.045 59 V CA 1.656 63.899 62.300 -0.096 0.000 1.058 59 V CB -0.544 31.169 31.823 -0.183 0.000 0.689 59 V HN 0.543 nan 8.190 nan 0.000 0.461 60 Y N -1.300 118.942 120.300 -0.096 0.000 2.485 60 Y HA 0.328 4.919 4.550 0.068 0.000 0.260 60 Y C 0.814 176.464 175.900 -0.417 0.000 1.173 60 Y CA -0.302 57.652 58.100 -0.243 0.000 1.252 60 Y CB 0.037 38.312 38.460 -0.309 0.000 1.123 60 Y HN 0.372 nan 8.280 nan 0.000 0.524 61 H N -1.290 117.841 119.070 0.100 0.000 2.797 61 H HA 0.332 4.929 4.556 0.068 0.000 0.372 61 H C -0.305 175.068 175.328 0.075 0.000 1.168 61 H CA -1.319 54.767 56.048 0.063 0.000 1.163 61 H CB 1.068 30.864 29.762 0.057 0.000 1.778 61 H HN -0.246 nan 8.280 nan 0.000 0.551 62 K N 1.956 122.498 120.400 0.238 0.000 2.448 62 K HA 0.142 4.502 4.320 0.068 0.000 0.278 62 K C -0.620 176.217 176.600 0.395 0.000 1.009 62 K CA 0.110 56.512 56.287 0.193 0.000 0.995 62 K CB 0.465 32.971 32.500 0.011 0.000 0.917 62 K HN 0.387 nan 8.250 nan 0.000 0.481 63 L N 3.330 124.749 121.223 0.327 0.000 2.334 63 L HA 0.422 4.802 4.340 0.068 0.000 0.273 63 L C -0.036 177.140 176.870 0.510 0.000 1.013 63 L CA -1.100 53.959 54.840 0.364 0.000 0.816 63 L CB 0.772 42.945 42.059 0.191 0.000 1.278 63 L HN 0.422 nan 8.230 nan 0.000 0.431 64 F N 2.163 122.318 119.950 0.342 0.000 2.420 64 F HA 0.254 4.822 4.527 0.069 0.000 0.352 64 F C 0.070 175.975 175.800 0.174 0.000 1.108 64 F CA -0.358 57.850 58.000 0.347 0.000 1.162 64 F CB 0.771 39.856 39.000 0.141 0.000 1.118 64 F HN 0.364 nan 8.300 nan 0.000 0.510 65 D N 5.323 125.346 120.400 -0.629 0.000 2.473 65 D HA 0.325 5.006 4.640 0.068 0.000 0.226 65 D C 0.761 176.517 176.300 -0.907 0.000 1.089 65 D CA 0.060 53.737 54.000 -0.538 0.000 0.883 65 D CB 1.581 42.218 40.800 -0.272 0.000 1.029 65 D HN 0.736 nan 8.370 nan 0.000 0.517 66 A N 2.672 124.990 122.820 -0.836 0.000 1.978 66 A HA -0.173 4.187 4.320 0.068 0.000 0.220 66 A C 1.955 179.197 177.584 -0.570 0.000 1.170 66 A CA 1.829 53.343 52.037 -0.872 0.000 0.636 66 A CB -0.335 18.006 19.000 -1.097 0.000 0.810 66 A HN 0.551 nan 8.150 nan 0.000 0.448 67 S N -0.914 114.568 115.700 -0.364 0.000 2.607 67 S HA -0.019 4.492 4.470 0.068 0.000 0.224 67 S C 0.536 175.061 174.600 -0.125 0.000 0.969 67 S CA 0.887 58.979 58.200 -0.180 0.000 0.927 67 S CB -0.188 62.943 63.200 -0.116 0.000 0.772 67 S HN 0.459 nan 8.310 nan 0.000 0.533 68 D N 1.203 121.498 120.400 -0.175 0.000 2.369 68 D HA 0.212 4.893 4.640 0.068 0.000 0.211 68 D C 0.032 176.311 176.300 -0.035 0.000 1.077 68 D CA 0.216 54.156 54.000 -0.099 0.000 0.842 68 D CB 0.748 41.477 40.800 -0.118 0.000 0.947 68 D HN 0.405 nan 8.370 nan 0.000 0.509 69 S N -0.110 115.586 115.700 -0.006 0.000 2.449 69 S HA 0.254 4.764 4.470 0.068 0.000 0.310 69 S C 1.260 175.967 174.600 0.178 0.000 1.096 69 S CA -0.535 57.743 58.200 0.130 0.000 1.095 69 S CB 1.260 64.627 63.200 0.278 0.000 1.007 69 S HN 0.045 nan 8.310 nan 0.000 0.474 70 S N 3.154 118.943 115.700 0.148 0.000 2.461 70 S HA -0.054 4.457 4.470 0.068 0.000 0.228 70 S C 1.495 176.192 174.600 0.162 0.000 1.005 70 S CA 0.828 59.110 58.200 0.137 0.000 0.942 70 S CB -0.412 62.844 63.200 0.093 0.000 0.776 70 S HN 0.816 nan 8.310 nan 0.000 0.514 71 S N -0.223 115.590 115.700 0.188 0.000 2.575 71 S HA 0.189 4.700 4.470 0.068 0.000 0.215 71 S C 0.268 175.006 174.600 0.230 0.000 0.966 71 S CA -0.749 57.556 58.200 0.175 0.000 0.911 71 S CB -0.892 62.399 63.200 0.152 0.000 0.780 71 S HN 0.634 nan 8.310 nan 0.000 0.514 72 Y N 3.006 123.418 120.300 0.185 0.000 2.511 72 Y HA 0.383 4.973 4.550 0.068 0.000 0.332 72 Y C 0.052 176.057 175.900 0.175 0.000 1.177 72 Y CA -0.087 58.154 58.100 0.234 0.000 1.422 72 Y CB 0.461 39.097 38.460 0.292 0.000 1.271 72 Y HN 0.088 nan 8.280 nan 0.000 0.550 73 K N 6.393 126.405 120.400 -0.647 0.000 2.545 73 K HA 0.155 4.516 4.320 0.068 0.000 0.252 73 K C -1.228 174.917 176.600 -0.758 0.000 0.948 73 K CA -0.786 55.168 56.287 -0.555 0.000 0.827 73 K CB 0.559 32.939 32.500 -0.200 0.000 1.128 73 K HN 0.861 nan 8.250 nan 0.000 0.429 74 H N 3.837 122.515 119.070 -0.653 0.000 2.815 74 H HA 0.044 4.641 4.556 0.068 0.000 0.350 74 H C -0.691 174.554 175.328 -0.138 0.000 1.080 74 H CA 1.181 57.042 56.048 -0.312 0.000 1.433 74 H CB 1.179 30.919 29.762 -0.036 0.000 1.432 74 H HN 0.830 nan 8.280 nan 0.000 0.592 75 N N 1.985 120.311 118.700 -0.623 0.000 3.233 75 N HA 0.010 4.791 4.740 0.068 0.000 0.244 75 N C 0.995 176.287 175.510 -0.363 0.000 1.007 75 N CA 0.902 53.765 53.050 -0.311 0.000 1.103 75 N CB 0.506 38.876 38.487 -0.195 0.000 1.573 75 N HN 0.831 nan 8.380 nan 0.000 0.694 76 G N 0.730 109.325 108.800 -0.342 0.000 2.175 76 G HA2 -0.208 3.793 3.960 0.068 0.000 0.244 76 G HA3 -0.208 3.793 3.960 0.068 0.000 0.244 76 G C 0.002 174.917 174.900 0.025 0.000 0.982 76 G CA 0.666 45.678 45.100 -0.147 0.000 0.641 76 G HN 0.471 nan 8.290 nan 0.000 0.527 77 T N 1.178 115.740 114.554 0.013 0.000 2.916 77 T HA 0.379 4.769 4.350 0.068 0.000 0.303 77 T C 0.487 175.217 174.700 0.049 0.000 1.025 77 T CA 0.507 62.618 62.100 0.019 0.000 1.142 77 T CB 1.417 70.279 68.868 -0.009 0.000 0.947 77 T HN 0.479 nan 8.240 nan 0.000 0.544 78 E N 1.700 121.923 120.200 0.038 0.000 2.392 78 E HA 0.319 4.710 4.350 0.068 0.000 0.264 78 E C -0.932 175.663 176.600 -0.008 0.000 1.024 78 E CA -0.536 55.887 56.400 0.038 0.000 0.903 78 E CB 0.411 30.122 29.700 0.019 0.000 0.963 78 E HN 0.333 nan 8.360 nan 0.000 0.432 79 L N 3.572 124.774 121.223 -0.035 0.000 2.410 79 L HA 0.459 4.840 4.340 0.068 0.000 0.270 79 L C -1.292 175.507 176.870 -0.117 0.000 0.983 79 L CA -0.137 54.654 54.840 -0.083 0.000 0.822 79 L CB 2.466 44.458 42.059 -0.113 0.000 1.285 79 L HN 0.490 nan 8.230 nan 0.000 0.409 80 T N 6.000 120.481 114.554 -0.122 0.000 2.840 80 T HA 0.592 4.982 4.350 0.068 0.000 0.287 80 T C -0.796 173.792 174.700 -0.185 0.000 0.991 80 T CA -0.268 61.742 62.100 -0.149 0.000 0.964 80 T CB 0.930 69.735 68.868 -0.104 0.000 0.954 80 T HN 0.421 nan 8.240 nan 0.000 0.438 81 L N 3.949 125.017 121.223 -0.257 0.000 2.316 81 L HA 0.549 4.930 4.340 0.068 0.000 0.280 81 L C 0.347 176.997 176.870 -0.367 0.000 1.006 81 L CA -0.783 53.843 54.840 -0.355 0.000 0.836 81 L CB 1.276 43.073 42.059 -0.437 0.000 1.221 81 L HN 0.353 nan 8.230 nan 0.000 0.418 82 R N 3.427 123.728 120.500 -0.332 0.000 2.215 82 R HA 0.435 4.815 4.340 0.068 0.000 0.337 82 R C -1.150 175.000 176.300 -0.250 0.000 1.010 82 R CA -0.554 55.427 56.100 -0.199 0.000 0.871 82 R CB 0.883 31.122 30.300 -0.102 0.000 1.134 82 R HN 0.383 nan 8.270 nan 0.000 0.477 83 Y N -0.065 120.266 120.300 0.052 0.000 2.458 83 Y HA 0.115 4.705 4.550 0.067 0.000 0.322 83 Y C 1.834 177.762 175.900 0.048 0.000 1.259 83 Y CA -0.436 57.705 58.100 0.068 0.000 1.302 83 Y CB 1.110 39.637 38.460 0.112 0.000 1.314 83 Y HN 0.477 nan 8.280 nan 0.000 0.509 84 S N -0.277 115.550 115.700 0.211 0.000 2.374 84 S HA -0.219 4.292 4.470 0.068 0.000 0.227 84 S C 1.797 176.460 174.600 0.106 0.000 1.037 84 S CA 2.067 60.339 58.200 0.119 0.000 1.024 84 S CB -0.389 62.867 63.200 0.094 0.000 0.861 84 S HN 0.833 nan 8.310 nan 0.000 0.456 85 T N 0.346 114.970 114.554 0.118 0.000 3.129 85 T HA 0.458 4.849 4.350 0.068 0.000 0.251 85 T C 0.336 175.061 174.700 0.042 0.000 1.117 85 T CA 0.761 62.889 62.100 0.047 0.000 1.034 85 T CB -0.514 68.343 68.868 -0.018 0.000 0.968 85 T HN 0.571 nan 8.240 nan 0.000 0.526 86 G N -0.346 108.531 108.800 0.129 0.000 2.321 86 G HA2 0.258 4.259 3.960 0.068 0.000 0.339 86 G HA3 0.258 4.259 3.960 0.068 0.000 0.339 86 G C -1.010 174.040 174.900 0.250 0.000 1.518 86 G CA -0.735 44.457 45.100 0.152 0.000 0.994 86 G HN 0.158 nan 8.290 nan 0.000 0.668 87 T N 0.290 114.949 114.554 0.175 0.000 2.823 87 T HA 0.743 5.134 4.350 0.068 0.000 0.279 87 T C 0.459 175.167 174.700 0.014 0.000 0.998 87 T CA 0.043 62.195 62.100 0.086 0.000 0.994 87 T CB 1.466 70.339 68.868 0.008 0.000 0.960 87 T HN 1.710 nan 8.240 nan 0.000 0.448 88 V N 0.344 120.171 119.914 -0.145 0.000 2.960 88 V HA 0.983 5.144 4.120 0.068 0.000 0.315 88 V C -0.370 175.506 176.094 -0.364 0.000 1.087 88 V CA -0.626 61.445 62.300 -0.382 0.000 0.982 88 V CB 2.122 33.451 31.823 -0.823 0.000 1.039 88 V HN 0.808 nan 8.190 nan 0.000 0.437 89 S N 0.478 115.968 115.700 -0.351 0.000 2.618 89 S HA 1.035 5.545 4.470 0.068 0.000 0.277 89 S C 0.076 174.536 174.600 -0.234 0.000 1.138 89 S CA 0.098 58.150 58.200 -0.248 0.000 0.844 89 S CB 1.812 64.922 63.200 -0.149 0.000 1.127 89 S HN 1.811 nan 8.310 nan 0.000 0.474 90 G N 0.619 109.330 108.800 -0.148 0.000 2.498 90 G HA2 0.495 4.496 3.960 0.068 0.000 0.181 90 G HA3 0.495 4.496 3.960 0.068 0.000 0.181 90 G C -2.072 172.839 174.900 0.019 0.000 1.169 90 G CA -0.310 44.740 45.100 -0.083 0.000 0.992 90 G HN 0.991 nan 8.290 nan 0.000 0.490 91 F N -0.895 118.993 119.950 -0.102 0.000 2.643 91 F HA 0.852 5.420 4.527 0.068 0.000 0.314 91 F C -0.680 175.020 175.800 -0.166 0.000 1.096 91 F CA -1.566 56.366 58.000 -0.113 0.000 0.953 91 F CB 1.211 40.158 39.000 -0.088 0.000 1.345 91 F HN 0.444 nan 8.300 nan 0.000 0.468 92 L N 2.153 123.331 121.223 -0.073 0.000 2.371 92 L HA 0.564 4.945 4.340 0.068 0.000 0.272 92 L C -0.160 176.560 176.870 -0.251 0.000 1.124 92 L CA -0.201 54.499 54.840 -0.233 0.000 0.816 92 L CB 1.404 43.374 42.059 -0.147 0.000 1.129 92 L HN 0.776 nan 8.230 nan 0.000 0.448 93 S N 1.622 116.997 115.700 -0.542 0.000 2.549 93 S HA 0.378 4.889 4.470 0.068 0.000 0.280 93 S C -1.115 173.140 174.600 -0.575 0.000 1.109 93 S CA -0.659 57.255 58.200 -0.476 0.000 0.905 93 S CB 2.404 65.371 63.200 -0.388 0.000 1.081 93 S HN 0.570 nan 8.310 nan 0.000 0.477 94 Q N 1.598 121.234 119.800 -0.275 0.000 2.312 94 Q HA 0.575 4.956 4.340 0.068 0.000 0.263 94 Q C -1.737 174.352 176.000 0.147 0.000 0.995 94 Q CA -0.412 55.358 55.803 -0.055 0.000 0.853 94 Q CB 1.293 29.988 28.738 -0.071 0.000 1.300 94 Q HN 0.673 nan 8.270 nan 0.000 0.448 95 D N 2.419 123.018 120.400 0.332 0.000 2.692 95 D HA 0.361 5.041 4.640 0.068 0.000 0.303 95 D C -1.121 175.273 176.300 0.158 0.000 1.278 95 D CA -0.526 53.651 54.000 0.293 0.000 0.852 95 D CB 1.489 42.551 40.800 0.436 0.000 1.375 95 D HN 0.610 nan 8.370 nan 0.000 0.453 96 I N 1.678 122.320 120.570 0.120 0.000 2.441 96 I HA 0.284 4.495 4.170 0.068 0.000 0.287 96 I C 0.085 176.205 176.117 0.006 0.000 1.049 96 I CA -0.125 61.212 61.300 0.061 0.000 1.381 96 I CB 0.717 38.760 38.000 0.071 0.000 1.409 96 I HN 0.150 nan 8.210 nan 0.000 0.523 97 I N 5.492 126.045 120.570 -0.028 0.000 2.406 97 I HA 0.268 4.479 4.170 0.068 0.000 0.290 97 I C 0.070 176.178 176.117 -0.016 0.000 0.999 97 I CA -0.538 60.722 61.300 -0.068 0.000 1.124 97 I CB 2.064 39.980 38.000 -0.140 0.000 1.289 97 I HN 0.545 nan 8.210 nan 0.000 0.441 98 T N 3.366 117.922 114.554 0.003 0.000 2.795 98 T HA 0.706 5.097 4.350 0.068 0.000 0.282 98 T C -0.536 174.187 174.700 0.039 0.000 0.980 98 T CA -0.669 61.445 62.100 0.023 0.000 1.012 98 T CB 1.577 70.465 68.868 0.032 0.000 0.936 98 T HN 0.230 nan 8.240 nan 0.000 0.457 99 V N 3.468 123.409 119.914 0.045 0.000 2.482 99 V HA 0.718 4.878 4.120 0.068 0.000 0.295 99 V C 1.135 177.247 176.094 0.030 0.000 1.026 99 V CA 0.161 62.502 62.300 0.068 0.000 0.856 99 V CB 0.583 32.466 31.823 0.099 0.000 1.001 99 V HN 1.506 nan 8.190 nan 0.000 0.424 100 G N 4.786 113.599 108.800 0.021 0.000 2.583 100 G HA2 -0.172 3.828 3.960 0.068 0.000 0.292 100 G HA3 -0.172 3.828 3.960 0.068 0.000 0.292 100 G C 0.983 175.894 174.900 0.018 0.000 1.203 100 G CA 0.553 45.657 45.100 0.006 0.000 0.987 100 G HN 1.558 nan 8.290 nan 0.000 0.554 101 G N -0.283 108.527 108.800 0.016 0.000 2.880 101 G HA2 0.462 4.463 3.960 0.068 0.000 0.209 101 G HA3 0.462 4.463 3.960 0.068 0.000 0.209 101 G C 0.855 175.766 174.900 0.018 0.000 1.157 101 G CA 0.565 45.676 45.100 0.019 0.000 0.779 101 G HN 0.725 nan 8.290 nan 0.000 0.539 102 I N 1.014 121.594 120.570 0.017 0.000 2.581 102 I HA 0.272 4.482 4.170 0.068 0.000 0.288 102 I C -0.218 175.908 176.117 0.015 0.000 1.047 102 I CA 0.106 61.414 61.300 0.014 0.000 1.374 102 I CB 1.704 39.711 38.000 0.012 0.000 1.423 102 I HN -0.186 nan 8.210 nan 0.000 0.549 103 T N 5.103 119.664 114.554 0.011 0.000 2.890 103 T HA 0.433 4.824 4.350 0.068 0.000 0.295 103 T C -0.963 173.742 174.700 0.008 0.000 0.993 103 T CA -0.376 61.732 62.100 0.013 0.000 0.979 103 T CB 1.707 70.587 68.868 0.019 0.000 0.967 103 T HN 0.331 nan 8.240 nan 0.000 0.441 104 V N 3.580 123.497 119.914 0.006 0.000 2.789 104 V HA 0.612 4.773 4.120 0.068 0.000 0.311 104 V C -0.283 175.818 176.094 0.012 0.000 1.073 104 V CA -0.454 61.848 62.300 0.003 0.000 0.921 104 V CB 2.379 34.198 31.823 -0.007 0.000 1.009 104 V HN 0.894 nan 8.190 nan 0.000 0.426 105 T N 5.657 120.223 114.554 0.019 0.000 2.752 105 T HA 0.408 4.799 4.350 0.068 0.000 0.295 105 T C -0.469 174.255 174.700 0.040 0.000 0.923 105 T CA 0.294 62.415 62.100 0.034 0.000 1.112 105 T CB 0.678 69.565 68.868 0.031 0.000 0.884 105 T HN 0.734 nan 8.240 nan 0.000 0.525 106 Q N 3.232 123.072 119.800 0.068 0.000 2.356 106 Q HA 0.626 5.007 4.340 0.068 0.000 0.270 106 Q C -1.018 175.089 176.000 0.178 0.000 1.058 106 Q CA -0.842 55.015 55.803 0.089 0.000 0.802 106 Q CB 1.627 30.397 28.738 0.054 0.000 1.303 106 Q HN 0.576 nan 8.270 nan 0.000 0.444 107 M N 4.852 124.521 119.600 0.116 0.000 2.180 107 M HA 0.602 5.123 4.480 0.068 0.000 0.358 107 M C -1.596 174.784 176.300 0.134 0.000 1.233 107 M CA -0.223 55.116 55.300 0.065 0.000 1.114 107 M CB 0.277 32.870 32.600 -0.011 0.000 1.594 107 M HN 0.562 nan 8.290 nan 0.000 0.467 108 F N 1.895 121.786 119.950 -0.099 0.000 2.664 108 F HA 0.928 5.495 4.527 0.068 0.000 0.317 108 F C -0.171 175.548 175.800 -0.135 0.000 1.108 108 F CA -1.600 56.333 58.000 -0.111 0.000 0.957 108 F CB 0.621 39.517 39.000 -0.173 0.000 1.365 108 F HN 0.584 nan 8.300 nan 0.000 0.475 109 G N 0.592 109.396 108.800 0.006 0.000 2.339 109 G HA2 0.426 4.426 3.960 0.068 0.000 0.287 109 G HA3 0.426 4.426 3.960 0.068 0.000 0.287 109 G C -1.140 173.656 174.900 -0.174 0.000 1.163 109 G CA -0.558 44.445 45.100 -0.161 0.000 0.872 109 G HN 0.689 nan 8.290 nan 0.000 0.464 110 E N 1.598 121.469 120.200 -0.548 0.000 2.089 110 E HA 0.216 4.606 4.350 0.068 0.000 0.284 110 E C -0.323 176.016 176.600 -0.435 0.000 1.023 110 E CA -0.353 55.758 56.400 -0.483 0.000 0.819 110 E CB 1.746 30.943 29.700 -0.838 0.000 1.076 110 E HN 0.175 nan 8.360 nan 0.000 0.396 111 V N 3.501 123.300 119.914 -0.192 0.000 2.488 111 V HA 0.043 4.204 4.120 0.068 0.000 0.277 111 V C 1.231 177.221 176.094 -0.173 0.000 1.046 111 V CA 0.302 62.454 62.300 -0.247 0.000 0.986 111 V CB 1.234 32.855 31.823 -0.337 0.000 0.989 111 V HN 0.842 nan 8.190 nan 0.000 0.475 112 T N 0.481 114.930 114.554 -0.175 0.000 3.040 112 T HA 0.343 4.734 4.350 0.068 0.000 0.266 112 T C 0.234 174.761 174.700 -0.288 0.000 1.005 112 T CA -0.197 61.847 62.100 -0.093 0.000 0.906 112 T CB 0.166 69.078 68.868 0.072 0.000 1.082 112 T HN 0.620 nan 8.240 nan 0.000 0.531 113 E N 0.959 120.875 120.200 -0.473 0.000 2.265 113 E HA 0.559 4.950 4.350 0.068 0.000 0.262 113 E C -1.662 174.478 176.600 -0.767 0.000 0.889 113 E CA -0.301 55.571 56.400 -0.880 0.000 0.789 113 E CB 2.279 31.721 29.700 -0.430 0.000 1.221 113 E HN 0.215 nan 8.360 nan 0.000 0.414 114 M N 4.764 123.805 119.600 -0.932 0.000 2.098 114 M HA 0.288 4.809 4.480 0.068 0.000 0.265 114 M C -2.734 173.542 176.300 -0.041 0.000 0.940 114 M CA -1.961 53.069 55.300 -0.450 0.000 1.007 114 M CB 1.822 34.182 32.600 -0.400 0.000 1.823 114 M HN 0.190 nan 8.290 nan 0.000 0.453 115 P HA 0.149 nan 4.420 nan 0.000 0.271 115 P C 0.075 177.559 177.300 0.307 0.000 1.218 115 P CA 0.109 63.373 63.100 0.273 0.000 0.780 115 P CB 0.997 32.831 31.700 0.225 0.000 0.901 116 A N 3.382 126.338 122.820 0.228 0.000 1.940 116 A HA -0.125 4.235 4.320 0.068 0.000 0.219 116 A C 1.134 178.778 177.584 0.099 0.000 1.176 116 A CA 1.201 53.337 52.037 0.164 0.000 0.631 116 A CB -0.879 18.184 19.000 0.106 0.000 0.814 116 A HN 0.558 nan 8.150 nan 0.000 0.446 117 L N 0.628 121.895 121.223 0.074 0.000 2.257 117 L HA 0.465 4.846 4.340 0.068 0.000 0.290 117 L C -1.987 174.866 176.870 -0.028 0.000 1.044 117 L CA -1.784 53.051 54.840 -0.008 0.000 0.810 117 L CB 1.516 43.573 42.059 -0.004 0.000 1.193 117 L HN -0.020 nan 8.230 nan 0.000 0.425 118 P HA 0.081 nan 4.420 nan 0.000 0.267 118 P C 0.946 178.051 177.300 -0.325 0.000 1.289 118 P CA 0.429 63.335 63.100 -0.322 0.000 0.866 118 P CB 0.181 31.629 31.700 -0.420 0.000 1.309 119 F N -0.370 119.574 119.950 -0.010 0.000 2.502 119 F HA 0.043 4.610 4.527 0.068 0.000 0.298 119 F C 2.256 178.071 175.800 0.025 0.000 1.111 119 F CA 0.852 58.835 58.000 -0.027 0.000 1.445 119 F CB -0.745 38.267 39.000 0.021 0.000 1.081 119 F HN -0.179 nan 8.300 nan 0.000 0.558 120 M N -0.358 119.318 119.600 0.127 0.000 2.632 120 M HA -0.039 4.482 4.480 0.068 0.000 0.256 120 M C 1.500 177.745 176.300 -0.091 0.000 1.080 120 M CA 1.177 56.484 55.300 0.011 0.000 1.084 120 M CB -0.891 31.687 32.600 -0.036 0.000 1.439 120 M HN 0.233 nan 8.290 nan 0.000 0.509 121 L N -0.978 120.177 121.223 -0.113 0.000 2.640 121 L HA 0.264 4.644 4.340 0.068 0.000 0.230 121 L C 0.936 177.674 176.870 -0.219 0.000 1.123 121 L CA -0.451 54.292 54.840 -0.161 0.000 0.900 121 L CB -0.221 41.738 42.059 -0.167 0.000 1.146 121 L HN 0.026 nan 8.230 nan 0.000 0.484 122 A N 0.447 123.100 122.820 -0.278 0.000 2.409 122 A HA 0.179 4.539 4.320 0.068 0.000 0.267 122 A C 0.962 178.230 177.584 -0.526 0.000 1.127 122 A CA -0.248 51.388 52.037 -0.670 0.000 0.795 122 A CB 0.299 18.616 19.000 -1.139 0.000 1.061 122 A HN 0.164 nan 8.150 nan 0.000 0.502 123 E N 1.412 121.262 120.200 -0.584 0.000 2.489 123 E HA 0.077 4.468 4.350 0.068 0.000 0.193 123 E C -0.444 175.787 176.600 -0.615 0.000 1.057 123 E CA 0.344 56.453 56.400 -0.486 0.000 0.866 123 E CB -0.144 29.263 29.700 -0.488 0.000 0.916 123 E HN 0.709 nan 8.360 nan 0.000 0.500 124 F N -1.641 117.995 119.950 -0.524 0.000 2.594 124 F HA 0.491 5.060 4.527 0.069 0.000 0.335 124 F C 0.843 176.393 175.800 -0.416 0.000 1.058 124 F CA -1.161 56.465 58.000 -0.623 0.000 0.981 124 F CB 0.806 39.437 39.000 -0.616 0.000 1.289 124 F HN -0.391 nan 8.300 nan 0.000 0.490 125 D N -0.000 120.311 120.400 -0.149 0.000 2.338 125 D HA 0.258 4.939 4.640 0.068 0.000 0.224 125 D C 0.785 176.888 176.300 -0.328 0.000 0.967 125 D CA 1.018 54.877 54.000 -0.234 0.000 0.896 125 D CB 0.519 41.378 40.800 0.097 0.000 1.028 125 D HN 0.743 nan 8.370 nan 0.000 0.493 126 G N 0.075 108.651 108.800 -0.374 0.000 2.975 126 G HA2 0.521 4.522 3.960 0.068 0.000 0.291 126 G HA3 0.521 4.522 3.960 0.068 0.000 0.291 126 G C -1.527 172.803 174.900 -0.950 0.000 1.334 126 G CA -0.299 44.181 45.100 -1.033 0.000 0.843 126 G HN 0.102 nan 8.290 nan 0.000 0.548 127 V N -1.527 117.613 119.914 -1.289 0.000 2.925 127 V HA 0.802 4.963 4.120 0.068 0.000 0.311 127 V C -1.303 174.429 176.094 -0.604 0.000 1.104 127 V CA -0.804 61.014 62.300 -0.804 0.000 0.954 127 V CB 1.880 33.377 31.823 -0.543 0.000 1.022 127 V HN 0.701 nan 8.190 nan 0.000 0.427 128 V N 5.273 124.872 119.914 -0.524 0.000 2.293 128 V HA 0.641 4.802 4.120 0.068 0.000 0.275 128 V C 1.048 177.051 176.094 -0.152 0.000 1.021 128 V CA 0.214 62.307 62.300 -0.344 0.000 0.815 128 V CB 1.005 32.549 31.823 -0.465 0.000 1.025 128 V HN 1.230 nan 8.190 nan 0.000 0.448 129 G N 5.168 113.944 108.800 -0.039 0.000 2.361 129 G HA2 0.346 4.347 3.960 0.068 0.000 0.260 129 G HA3 0.346 4.347 3.960 0.068 0.000 0.260 129 G C 0.545 175.461 174.900 0.028 0.000 1.261 129 G CA -0.390 44.734 45.100 0.040 0.000 0.897 129 G HN 0.532 nan 8.290 nan 0.000 0.499 130 M N 2.863 122.461 119.600 -0.003 0.000 2.419 130 M HA 0.184 4.705 4.480 0.068 0.000 0.252 130 M C 1.371 177.773 176.300 0.170 0.000 1.143 130 M CA -0.661 54.577 55.300 -0.104 0.000 0.985 130 M CB 0.120 32.461 32.600 -0.432 0.000 1.489 130 M HN 0.521 nan 8.290 nan 0.000 0.484 131 G N 0.039 108.982 108.800 0.238 0.000 2.553 131 G HA2 0.436 4.437 3.960 0.068 0.000 0.278 131 G HA3 0.436 4.437 3.960 0.068 0.000 0.278 131 G C -0.645 174.366 174.900 0.184 0.000 1.349 131 G CA -0.485 44.823 45.100 0.348 0.000 1.037 131 G HN 0.140 nan 8.290 nan 0.000 0.508 132 F N -1.219 118.740 119.950 0.015 0.000 2.370 132 F HA 0.343 4.909 4.527 0.065 0.000 0.319 132 F C 1.628 177.435 175.800 0.013 0.000 1.129 132 F CA -0.639 57.349 58.000 -0.020 0.000 1.109 132 F CB 1.415 40.324 39.000 -0.153 0.000 1.262 132 F HN 0.280 nan 8.300 nan 0.000 0.534 133 I N 0.686 121.387 120.570 0.218 0.000 2.567 133 I HA -0.235 3.976 4.170 0.068 0.000 0.257 133 I C 1.666 177.839 176.117 0.093 0.000 1.184 133 I CA 1.288 62.664 61.300 0.126 0.000 1.451 133 I CB -0.073 37.985 38.000 0.096 0.000 1.089 133 I HN 0.673 nan 8.210 nan 0.000 0.441 134 E N 0.561 120.817 120.200 0.094 0.000 2.209 134 E HA -0.270 4.121 4.350 0.068 0.000 0.196 134 E C 1.796 178.409 176.600 0.022 0.000 0.993 134 E CA 1.253 57.667 56.400 0.023 0.000 0.819 134 E CB -0.036 29.634 29.700 -0.049 0.000 0.745 134 E HN 0.644 nan 8.360 nan 0.000 0.477 135 Q N -0.519 119.316 119.800 0.059 0.000 2.319 135 Q HA 0.308 4.689 4.340 0.068 0.000 0.202 135 Q C -0.082 175.948 176.000 0.049 0.000 0.896 135 Q CA 0.052 55.886 55.803 0.050 0.000 0.942 135 Q CB 0.928 29.715 28.738 0.083 0.000 1.083 135 Q HN 0.089 nan 8.270 nan 0.000 0.510 136 A N 1.546 124.400 122.820 0.057 0.000 2.454 136 A HA 0.208 4.569 4.320 0.068 0.000 0.260 136 A C -0.046 177.546 177.584 0.014 0.000 1.106 136 A CA -0.363 51.702 52.037 0.047 0.000 0.780 136 A CB 0.097 19.130 19.000 0.056 0.000 1.044 136 A HN 0.151 nan 8.150 nan 0.000 0.498 137 I N 2.028 122.596 120.570 -0.005 0.000 2.588 137 I HA 0.287 4.498 4.170 0.068 0.000 0.283 137 I C 1.535 177.639 176.117 -0.022 0.000 1.119 137 I CA 1.515 62.798 61.300 -0.030 0.000 1.419 137 I CB -0.094 37.866 38.000 -0.065 0.000 1.394 137 I HN 1.117 nan 8.210 nan 0.000 0.562 138 G N 6.125 114.910 108.800 -0.024 0.000 2.148 138 G HA2 -0.360 3.641 3.960 0.068 0.000 0.254 138 G HA3 -0.360 3.641 3.960 0.068 0.000 0.254 138 G C 0.762 175.656 174.900 -0.011 0.000 0.981 138 G CA 0.440 45.527 45.100 -0.021 0.000 0.670 138 G HN 0.993 nan 8.290 nan 0.000 0.528 139 R N -2.506 117.992 120.500 -0.003 0.000 3.358 139 R HA -0.142 4.239 4.340 0.068 0.000 0.248 139 R C 0.063 176.369 176.300 0.010 0.000 0.981 139 R CA 0.765 56.869 56.100 0.007 0.000 0.662 139 R CB -2.619 27.684 30.300 0.004 0.000 1.037 139 R HN 0.861 nan 8.270 nan 0.000 0.460 140 V N 1.578 121.499 119.914 0.012 0.000 2.572 140 V HA 0.053 4.214 4.120 0.068 0.000 0.291 140 V C 1.142 177.256 176.094 0.032 0.000 1.039 140 V CA 0.367 62.677 62.300 0.016 0.000 1.055 140 V CB 1.513 33.345 31.823 0.015 0.000 0.969 140 V HN 0.423 nan 8.190 nan 0.000 0.482 141 T N 8.631 123.204 114.554 0.031 0.000 2.784 141 T HA 0.145 4.535 4.350 0.068 0.000 0.291 141 T C -2.187 172.544 174.700 0.052 0.000 0.942 141 T CA -0.483 61.641 62.100 0.040 0.000 1.161 141 T CB 0.447 69.332 68.868 0.029 0.000 0.885 141 T HN 0.512 nan 8.240 nan 0.000 0.534 142 P HA 0.125 nan 4.420 nan 0.000 0.268 142 P C 1.149 178.495 177.300 0.077 0.000 1.208 142 P CA -0.333 62.817 63.100 0.082 0.000 0.777 142 P CB 0.565 32.329 31.700 0.107 0.000 0.875 143 I N 1.374 121.990 120.570 0.076 0.000 2.286 143 I HA -0.246 3.964 4.170 0.068 0.000 0.248 143 I C 1.788 177.954 176.117 0.081 0.000 1.115 143 I CA 1.418 62.755 61.300 0.062 0.000 1.392 143 I CB -0.184 37.844 38.000 0.047 0.000 1.065 143 I HN 0.191 nan 8.210 nan 0.000 0.418 144 F N 1.906 121.841 119.950 -0.026 0.000 2.234 144 F HA -0.210 4.357 4.527 0.068 0.000 0.299 144 F C 1.837 177.651 175.800 0.023 0.000 1.087 144 F CA 1.776 59.767 58.000 -0.015 0.000 1.340 144 F CB -0.375 38.609 39.000 -0.027 0.000 1.031 144 F HN 0.170 nan 8.300 nan 0.000 0.500 145 D N -0.183 120.251 120.400 0.057 0.000 2.117 145 D HA -0.180 4.501 4.640 0.068 0.000 0.197 145 D C 1.959 178.218 176.300 -0.069 0.000 0.987 145 D CA 1.195 55.190 54.000 -0.008 0.000 0.829 145 D CB -0.402 40.427 40.800 0.049 0.000 0.961 145 D HN 0.191 nan 8.370 nan 0.000 0.460 146 N N 0.154 118.827 118.700 -0.045 0.000 2.244 146 N HA -0.049 4.732 4.740 0.068 0.000 0.183 146 N C 1.883 177.336 175.510 -0.094 0.000 1.016 146 N CA 0.435 53.456 53.050 -0.048 0.000 0.866 146 N CB -0.025 38.453 38.487 -0.016 0.000 0.980 146 N HN 0.291 nan 8.380 nan 0.000 0.430 147 I N 0.795 121.269 120.570 -0.161 0.000 2.286 147 I HA -0.167 4.044 4.170 0.068 0.000 0.245 147 I C 2.019 177.976 176.117 -0.268 0.000 1.104 147 I CA 0.692 61.865 61.300 -0.211 0.000 1.397 147 I CB -0.163 37.677 38.000 -0.266 0.000 1.072 147 I HN 0.020 nan 8.210 nan 0.000 0.417 148 I N 0.335 120.666 120.570 -0.397 0.000 2.194 148 I HA -0.317 3.894 4.170 0.068 0.000 0.246 148 I C 2.582 178.616 176.117 -0.139 0.000 1.093 148 I CA 1.310 62.438 61.300 -0.286 0.000 1.355 148 I CB -0.346 37.499 38.000 -0.258 0.000 1.046 148 I HN 0.161 nan 8.210 nan 0.000 0.413 149 S N -0.020 115.615 115.700 -0.108 0.000 2.419 149 S HA -0.214 4.297 4.470 0.068 0.000 0.235 149 S C 1.884 176.454 174.600 -0.050 0.000 1.019 149 S CA 1.139 59.303 58.200 -0.060 0.000 0.982 149 S CB -0.197 62.978 63.200 -0.042 0.000 0.789 149 S HN 0.491 nan 8.310 nan 0.000 0.490 150 Q N -0.193 119.569 119.800 -0.063 0.000 2.230 150 Q HA 0.048 4.429 4.340 0.068 0.000 0.202 150 Q C 1.423 177.401 176.000 -0.036 0.000 0.963 150 Q CA 0.601 56.378 55.803 -0.044 0.000 0.866 150 Q CB -0.176 28.535 28.738 -0.046 0.000 0.931 150 Q HN 0.625 nan 8.270 nan 0.000 0.452 151 G N 1.050 109.823 108.800 -0.046 0.000 2.246 151 G HA2 -0.256 3.745 3.960 0.068 0.000 0.273 151 G HA3 -0.256 3.745 3.960 0.068 0.000 0.273 151 G C 0.652 175.540 174.900 -0.020 0.000 1.055 151 G CA 0.468 45.550 45.100 -0.030 0.000 0.851 151 G HN 0.403 nan 8.290 nan 0.000 0.500 152 V N -3.066 116.833 119.914 -0.025 0.000 3.431 152 V HA 0.517 4.678 4.120 0.068 0.000 0.253 152 V C 1.415 177.510 176.094 0.001 0.000 1.184 152 V CA 0.352 62.646 62.300 -0.010 0.000 1.104 152 V CB 0.003 31.819 31.823 -0.011 0.000 0.799 152 V HN 0.347 nan 8.190 nan 0.000 0.462 153 L N 1.870 123.090 121.223 -0.005 0.000 2.367 153 L HA 0.281 4.662 4.340 0.068 0.000 0.275 153 L C 1.753 178.644 176.870 0.036 0.000 1.129 153 L CA 0.105 54.959 54.840 0.024 0.000 0.839 153 L CB 0.988 43.061 42.059 0.024 0.000 1.133 153 L HN 0.204 nan 8.230 nan 0.000 0.453 154 K N 1.865 122.296 120.400 0.051 0.000 2.063 154 K HA -0.100 4.260 4.320 0.068 0.000 0.208 154 K C 0.108 176.742 176.600 0.056 0.000 1.048 154 K CA 1.309 57.627 56.287 0.051 0.000 0.928 154 K CB 0.377 32.913 32.500 0.059 0.000 0.713 154 K HN 0.528 nan 8.250 nan 0.000 0.442 155 E N 0.495 120.742 120.200 0.078 0.000 2.356 155 E HA 0.120 4.510 4.350 0.068 0.000 0.275 155 E C -1.484 175.195 176.600 0.132 0.000 0.904 155 E CA -0.593 55.857 56.400 0.084 0.000 0.757 155 E CB 1.786 31.531 29.700 0.076 0.000 1.232 155 E HN 0.065 nan 8.360 nan 0.000 0.442 156 D N 1.438 121.919 120.400 0.134 0.000 2.801 156 D HA 0.175 4.856 4.640 0.068 0.000 0.232 156 D C -0.045 176.450 176.300 0.325 0.000 1.128 156 D CA 0.253 54.393 54.000 0.232 0.000 1.003 156 D CB -0.122 40.774 40.800 0.160 0.000 1.110 156 D HN 0.189 nan 8.370 nan 0.000 0.477 157 V N -1.605 118.502 119.914 0.323 0.000 3.130 157 V HA 0.870 5.031 4.120 0.068 0.000 0.310 157 V C -0.807 175.387 176.094 0.166 0.000 1.158 157 V CA -1.249 61.114 62.300 0.105 0.000 1.029 157 V CB 2.084 33.893 31.823 -0.023 0.000 1.057 157 V HN 0.030 nan 8.190 nan 0.000 0.436 158 F N 0.285 120.167 119.950 -0.113 0.000 2.626 158 F HA 0.989 5.560 4.527 0.074 0.000 0.311 158 F C -0.323 175.472 175.800 -0.007 0.000 1.088 158 F CA -0.462 57.468 58.000 -0.116 0.000 0.949 158 F CB 1.602 40.391 39.000 -0.351 0.000 1.322 158 F HN 0.885 nan 8.300 nan 0.000 0.461 159 S N 0.698 116.529 115.700 0.219 0.000 2.569 159 S HA 0.819 5.330 4.470 0.068 0.000 0.280 159 S C -1.764 172.847 174.600 0.017 0.000 1.111 159 S CA -0.650 57.638 58.200 0.147 0.000 0.887 159 S CB 1.842 65.144 63.200 0.171 0.000 1.095 159 S HN 0.543 nan 8.310 nan 0.000 0.476 160 F N 1.726 121.471 119.950 -0.341 0.000 2.482 160 F HA 0.547 5.115 4.527 0.068 0.000 0.331 160 F C -0.665 174.754 175.800 -0.634 0.000 1.115 160 F CA -0.863 56.892 58.000 -0.408 0.000 0.955 160 F CB 1.677 40.424 39.000 -0.422 0.000 1.136 160 F HN 0.774 nan 8.300 nan 0.000 0.452 161 Y N 4.509 124.598 120.300 -0.352 0.000 2.328 161 Y HA 0.533 5.122 4.550 0.066 0.000 0.336 161 Y C -1.879 174.072 175.900 0.085 0.000 0.960 161 Y CA -1.339 56.667 58.100 -0.156 0.000 1.134 161 Y CB 0.500 38.951 38.460 -0.013 0.000 1.166 161 Y HN 0.413 nan 8.280 nan 0.000 0.464 162 Y N 4.777 124.733 120.300 -0.575 0.000 2.352 162 Y HA 0.343 4.935 4.550 0.071 0.000 0.339 162 Y C 0.075 175.533 175.900 -0.735 0.000 0.992 162 Y CA -1.465 56.263 58.100 -0.620 0.000 1.100 162 Y CB 1.436 39.458 38.460 -0.730 0.000 1.192 162 Y HN 0.660 nan 8.280 nan 0.000 0.458 163 N N 1.766 120.270 118.700 -0.327 0.000 2.477 163 N HA 0.383 5.164 4.740 0.068 0.000 0.284 163 N C -0.685 174.864 175.510 0.066 0.000 1.182 163 N CA -0.734 52.186 53.050 -0.217 0.000 0.949 163 N CB 0.993 39.422 38.487 -0.097 0.000 1.204 163 N HN 0.531 nan 8.380 nan 0.000 0.526 164 R N 0.367 120.912 120.500 0.073 0.000 2.539 164 R HA 0.146 4.526 4.340 0.068 0.000 0.275 164 R C -0.540 175.800 176.300 0.066 0.000 1.077 164 R CA -0.402 55.752 56.100 0.089 0.000 1.097 164 R CB 0.216 30.559 30.300 0.072 0.000 1.018 164 R HN 0.503 nan 8.270 nan 0.000 0.483 165 D N 0.269 120.698 120.400 0.048 0.000 2.390 165 D HA 0.069 4.750 4.640 0.068 0.000 0.249 165 D C -0.904 175.405 176.300 0.016 0.000 1.144 165 D CA 0.532 54.534 54.000 0.003 0.000 0.880 165 D CB 0.903 41.685 40.800 -0.030 0.000 1.182 165 D HN 0.271 nan 8.370 nan 0.000 0.451 166 S N 2.547 118.255 115.700 0.012 0.000 2.594 166 S HA 0.135 4.646 4.470 0.068 0.000 0.296 166 S C 0.804 175.412 174.600 0.012 0.000 1.124 166 S CA -0.744 57.469 58.200 0.021 0.000 1.011 166 S CB 1.393 64.615 63.200 0.038 0.000 1.016 166 S HN 0.572 nan 8.310 nan 0.000 0.485 167 E N 3.445 123.651 120.200 0.011 0.000 2.284 167 E HA -0.203 4.188 4.350 0.068 0.000 0.200 167 E C -0.156 176.451 176.600 0.013 0.000 1.008 167 E CA 1.000 57.404 56.400 0.007 0.000 0.829 167 E CB -0.038 29.668 29.700 0.009 0.000 0.744 167 E HN 0.593 nan 8.360 nan 0.000 0.491 168 N N 0.203 118.914 118.700 0.019 0.000 2.518 168 N HA -0.061 4.720 4.740 0.068 0.000 0.266 168 N C 0.396 175.919 175.510 0.022 0.000 1.196 168 N CA 0.250 53.313 53.050 0.022 0.000 0.947 168 N CB 1.363 39.866 38.487 0.027 0.000 1.098 168 N HN -0.056 nan 8.380 nan 0.000 0.450 169 S N 1.220 116.933 115.700 0.021 0.000 2.356 169 S HA -0.149 4.361 4.470 0.068 0.000 0.223 169 S C 1.292 175.907 174.600 0.024 0.000 1.032 169 S CA 1.204 59.417 58.200 0.021 0.000 1.005 169 S CB 0.051 63.262 63.200 0.019 0.000 0.867 169 S HN 0.466 nan 8.310 nan 0.000 0.449 170 Q N 1.200 121.017 119.800 0.028 0.000 1.376 170 Q HA 0.066 4.447 4.340 0.068 0.000 0.623 170 Q C 0.828 176.854 176.000 0.042 0.000 0.932 170 Q CA 1.195 57.019 55.803 0.035 0.000 0.900 170 Q CB -1.219 27.541 28.738 0.038 0.000 0.934 170 Q HN 0.634 nan 8.270 nan 0.000 0.343 171 S N 0.272 116.005 115.700 0.055 0.000 3.580 171 S HA -0.187 4.324 4.470 0.068 0.000 0.472 171 S C -0.394 174.251 174.600 0.075 0.000 0.730 171 S CA -0.136 58.106 58.200 0.070 0.000 1.324 171 S CB -0.777 62.455 63.200 0.054 0.000 1.439 171 S HN 0.331 nan 8.310 nan 0.000 0.676 172 L N 7.002 128.293 121.223 0.114 0.000 2.477 172 L HA 0.546 4.927 4.340 0.068 0.000 0.272 172 L C 1.477 178.407 176.870 0.100 0.000 1.157 172 L CA 1.328 56.238 54.840 0.117 0.000 0.889 172 L CB 0.314 42.477 42.059 0.174 0.000 1.158 172 L HN 0.712 nan 8.230 nan 0.000 0.473 173 G N 3.358 112.181 108.800 0.039 0.000 2.421 173 G HA2 0.382 4.383 3.960 0.068 0.000 0.217 173 G HA3 0.382 4.383 3.960 0.068 0.000 0.217 173 G C 0.545 175.474 174.900 0.048 0.000 1.143 173 G CA 0.605 45.705 45.100 0.000 0.000 0.784 173 G HN 1.105 nan 8.290 nan 0.000 0.541 174 G N -1.927 106.909 108.800 0.061 0.000 2.356 174 G HA2 0.492 4.493 3.960 0.068 0.000 0.294 174 G HA3 0.492 4.493 3.960 0.068 0.000 0.294 174 G C -2.023 172.944 174.900 0.112 0.000 1.423 174 G CA -0.434 44.708 45.100 0.070 0.000 0.806 174 G HN 0.375 nan 8.290 nan 0.000 0.527 175 Q N -0.394 119.481 119.800 0.126 0.000 2.320 175 Q HA 0.614 4.994 4.340 0.068 0.000 0.272 175 Q C -1.745 174.170 176.000 -0.141 0.000 1.023 175 Q CA -0.850 54.971 55.803 0.031 0.000 0.855 175 Q CB 2.632 31.434 28.738 0.107 0.000 1.367 175 Q HN 0.793 nan 8.270 nan 0.000 0.406 176 I N 3.374 123.750 120.570 -0.323 0.000 2.493 176 I HA 0.590 4.801 4.170 0.068 0.000 0.298 176 I C -1.403 174.563 176.117 -0.251 0.000 0.998 176 I CA -0.913 60.075 61.300 -0.520 0.000 1.137 176 I CB 1.655 39.063 38.000 -0.987 0.000 1.310 176 I HN 0.469 nan 8.210 nan 0.000 0.445 177 V N 7.790 127.632 119.914 -0.119 0.000 2.448 177 V HA 0.374 4.535 4.120 0.068 0.000 0.295 177 V C -0.126 176.004 176.094 0.059 0.000 1.025 177 V CA -0.636 61.671 62.300 0.013 0.000 0.859 177 V CB 1.612 33.515 31.823 0.135 0.000 0.988 177 V HN 0.537 nan 8.190 nan 0.000 0.431 178 L N 4.713 125.979 121.223 0.071 0.000 2.257 178 L HA 0.709 5.089 4.340 0.068 0.000 0.290 178 L C 1.194 178.182 176.870 0.197 0.000 1.044 178 L CA 0.335 55.290 54.840 0.192 0.000 0.810 178 L CB 0.883 43.040 42.059 0.163 0.000 1.193 178 L HN 0.958 nan 8.230 nan 0.000 0.425 179 G N 1.940 110.894 108.800 0.256 0.000 2.211 179 G HA2 0.017 4.018 3.960 0.068 0.000 0.201 179 G HA3 0.017 4.018 3.960 0.068 0.000 0.201 179 G C 0.211 175.204 174.900 0.155 0.000 0.997 179 G CA -0.225 44.988 45.100 0.188 0.000 0.652 179 G HN 1.198 nan 8.290 nan 0.000 0.500 180 G N -1.435 107.462 108.800 0.162 0.000 2.356 180 G HA2 0.655 4.655 3.960 0.068 0.000 0.281 180 G HA3 0.655 4.655 3.960 0.068 0.000 0.281 180 G C -1.017 174.011 174.900 0.213 0.000 1.246 180 G CA 0.738 45.932 45.100 0.157 0.000 0.889 180 G HN 1.282 nan 8.290 nan 0.000 0.486 181 S N -0.318 115.552 115.700 0.283 0.000 2.569 181 S HA 0.613 5.124 4.470 0.068 0.000 0.280 181 S C -1.788 173.045 174.600 0.389 0.000 1.111 181 S CA -0.569 57.901 58.200 0.450 0.000 0.887 181 S CB 2.128 65.662 63.200 0.557 0.000 1.095 181 S HN 0.656 nan 8.310 nan 0.000 0.476 182 D N 2.493 123.132 120.400 0.399 0.000 2.428 182 D HA 0.318 4.999 4.640 0.068 0.000 0.221 182 D C -1.531 174.731 176.300 -0.063 0.000 1.123 182 D CA -2.240 51.875 54.000 0.192 0.000 0.869 182 D CB 1.237 42.198 40.800 0.270 0.000 1.032 182 D HN 0.081 nan 8.370 nan 0.000 0.506 183 P HA -0.142 nan 4.420 nan 0.000 0.226 183 P C 0.856 177.735 177.300 -0.702 0.000 1.146 183 P CA 0.805 63.375 63.100 -0.884 0.000 0.773 183 P CB 0.378 31.741 31.700 -0.561 0.000 0.772 184 Q N -1.274 118.245 119.800 -0.469 0.000 2.436 184 Q HA -0.094 4.287 4.340 0.068 0.000 0.209 184 Q C 0.894 176.445 176.000 -0.748 0.000 0.965 184 Q CA 0.810 56.283 55.803 -0.550 0.000 0.910 184 Q CB -0.168 28.250 28.738 -0.533 0.000 0.980 184 Q HN 0.603 nan 8.270 nan 0.000 0.491 185 H N -1.418 117.437 119.070 -0.358 0.000 2.662 185 H HA 0.148 4.744 4.556 0.067 0.000 0.268 185 H C -0.915 174.315 175.328 -0.163 0.000 1.152 185 H CA -0.036 55.794 56.048 -0.363 0.000 1.072 185 H CB 0.329 29.713 29.762 -0.630 0.000 1.660 185 H HN 0.185 nan 8.280 nan 0.000 0.584 186 Y N -0.456 119.655 120.300 -0.316 0.000 2.519 186 Y HA 0.471 5.064 4.550 0.072 0.000 0.336 186 Y C -1.024 174.712 175.900 -0.273 0.000 1.089 186 Y CA -1.326 56.597 58.100 -0.295 0.000 1.025 186 Y CB 1.186 39.318 38.460 -0.546 0.000 1.318 186 Y HN -0.017 nan 8.280 nan 0.000 0.452 187 E N 2.460 122.617 120.200 -0.071 0.000 2.202 187 E HA 0.710 5.100 4.350 0.068 0.000 0.272 187 E C 0.337 176.920 176.600 -0.028 0.000 0.951 187 E CA -0.811 55.515 56.400 -0.124 0.000 0.813 187 E CB 2.114 31.760 29.700 -0.090 0.000 1.151 187 E HN 1.433 nan 8.360 nan 0.000 0.398 188 G N 2.245 111.007 108.800 -0.063 0.000 2.542 188 G HA2 -0.234 3.767 3.960 0.068 0.000 0.235 188 G HA3 -0.234 3.767 3.960 0.068 0.000 0.235 188 G C -0.764 174.132 174.900 -0.007 0.000 1.286 188 G CA -0.262 44.819 45.100 -0.030 0.000 0.904 188 G HN 0.675 nan 8.290 nan 0.000 0.577 189 N N -0.577 118.104 118.700 -0.031 0.000 2.402 189 N HA 0.630 5.411 4.740 0.068 0.000 0.294 189 N C -0.792 174.618 175.510 -0.167 0.000 1.203 189 N CA -0.550 52.468 53.050 -0.054 0.000 0.838 189 N CB 1.152 39.656 38.487 0.028 0.000 1.306 189 N HN 0.270 nan 8.380 nan 0.000 0.510 190 F N 0.775 120.634 119.950 -0.153 0.000 2.504 190 F HA 0.059 4.624 4.527 0.062 0.000 0.369 190 F C 1.445 177.045 175.800 -0.335 0.000 1.082 190 F CA -0.064 57.696 58.000 -0.399 0.000 1.216 190 F CB 0.099 38.595 39.000 -0.841 0.000 1.108 190 F HN 0.264 nan 8.300 nan 0.000 0.554 191 H N 4.801 123.822 119.070 -0.080 0.000 2.668 191 H HA 0.209 4.785 4.556 0.033 0.000 0.303 191 H C -1.220 174.012 175.328 -0.160 0.000 1.074 191 H CA -0.647 55.383 56.048 -0.031 0.000 1.406 191 H CB 0.416 30.257 29.762 0.131 0.000 1.442 191 H HN 0.487 nan 8.280 nan 0.000 0.482 192 Y N 4.844 125.146 120.300 0.004 0.000 2.361 192 Y HA 0.339 4.919 4.550 0.049 0.000 0.332 192 Y C 0.096 175.828 175.900 -0.279 0.000 1.101 192 Y CA -0.627 57.364 58.100 -0.183 0.000 1.137 192 Y CB 1.204 39.612 38.460 -0.086 0.000 1.207 192 Y HN 0.500 nan 8.280 nan 0.000 0.463 193 I N 2.757 123.248 120.570 -0.132 0.000 2.533 193 I HA 0.290 4.501 4.170 0.068 0.000 0.290 193 I C -0.725 175.358 176.117 -0.058 0.000 1.056 193 I CA -0.758 60.468 61.300 -0.124 0.000 1.057 193 I CB 1.815 39.703 38.000 -0.187 0.000 1.240 193 I HN 0.604 nan 8.210 nan 0.000 0.423 194 N N 5.333 124.019 118.700 -0.023 0.000 2.508 194 N HA 0.350 5.131 4.740 0.068 0.000 0.264 194 N C -0.669 174.833 175.510 -0.013 0.000 1.216 194 N CA -0.588 52.453 53.050 -0.015 0.000 0.943 194 N CB 0.771 39.252 38.487 -0.011 0.000 1.113 194 N HN 0.356 nan 8.380 nan 0.000 0.447 195 L N 2.297 123.517 121.223 -0.005 0.000 2.467 195 L HA 0.037 4.418 4.340 0.068 0.000 0.270 195 L C 1.650 178.494 176.870 -0.044 0.000 1.205 195 L CA -0.144 54.684 54.840 -0.019 0.000 0.828 195 L CB 0.401 42.428 42.059 -0.054 0.000 1.101 195 L HN 0.629 nan 8.230 nan 0.000 0.479 196 I N 0.816 121.357 120.570 -0.049 0.000 2.163 196 I HA -0.212 3.998 4.170 0.068 0.000 0.243 196 I C 0.919 176.987 176.117 -0.082 0.000 1.085 196 I CA 1.599 62.868 61.300 -0.052 0.000 1.347 196 I CB -0.251 37.723 38.000 -0.044 0.000 1.044 196 I HN 0.689 nan 8.210 nan 0.000 0.408 197 K N -0.760 119.559 120.400 -0.136 0.000 2.536 197 K HA 0.358 4.718 4.320 0.068 0.000 0.269 197 K C -0.526 175.885 176.600 -0.315 0.000 0.965 197 K CA -0.747 55.432 56.287 -0.179 0.000 0.860 197 K CB 1.527 33.928 32.500 -0.165 0.000 1.423 197 K HN -0.260 nan 8.250 nan 0.000 0.438 198 T N -0.481 113.877 114.554 -0.327 0.000 2.932 198 T HA 0.370 4.761 4.350 0.068 0.000 0.312 198 T C 1.093 175.288 174.700 -0.842 0.000 1.071 198 T CA 1.866 63.636 62.100 -0.550 0.000 1.128 198 T CB -0.134 68.579 68.868 -0.258 0.000 0.984 198 T HN 1.044 nan 8.240 nan 0.000 0.549 199 G N 1.509 109.211 108.800 -1.830 0.000 2.231 199 G HA2 -0.074 3.927 3.960 0.068 0.000 0.206 199 G HA3 -0.074 3.927 3.960 0.068 0.000 0.206 199 G C 0.073 174.329 174.900 -1.073 0.000 0.996 199 G CA 0.039 44.382 45.100 -1.263 0.000 0.645 199 G HN 1.490 nan 8.290 nan 0.000 0.498 200 V N -0.005 119.194 119.914 -1.191 0.000 2.852 200 V HA 0.628 4.788 4.120 0.068 0.000 0.300 200 V C -1.140 174.802 176.094 -0.254 0.000 1.205 200 V CA -1.097 60.942 62.300 -0.435 0.000 0.940 200 V CB 1.056 32.763 31.823 -0.194 0.000 1.047 200 V HN 0.463 nan 8.190 nan 0.000 0.429 201 W N 5.420 126.872 121.300 0.254 0.000 1.564 201 W HA 0.485 5.181 4.660 0.060 0.000 0.480 201 W C 0.485 177.071 176.519 0.113 0.000 0.699 201 W CA 0.087 57.584 57.345 0.254 0.000 1.985 201 W CB 0.096 29.735 29.460 0.298 0.000 1.738 201 W HN 0.649 nan 8.180 nan 0.000 0.218 202 Q N 3.040 122.951 119.800 0.184 0.000 2.331 202 Q HA 0.600 4.981 4.340 0.068 0.000 0.272 202 Q C -0.548 175.481 176.000 0.048 0.000 1.062 202 Q CA -0.771 55.090 55.803 0.097 0.000 0.806 202 Q CB 1.968 30.732 28.738 0.044 0.000 1.312 202 Q HN 0.436 nan 8.270 nan 0.000 0.431 203 I N -1.209 119.381 120.570 0.034 0.000 3.145 203 I HA 0.511 4.722 4.170 0.068 0.000 0.313 203 I C -0.685 175.438 176.117 0.010 0.000 1.122 203 I CA -1.272 60.034 61.300 0.010 0.000 0.987 203 I CB 2.164 40.160 38.000 -0.007 0.000 1.236 203 I HN 0.545 nan 8.210 nan 0.000 0.453 204 Q N 2.134 121.941 119.800 0.011 0.000 2.354 204 Q HA 0.468 4.849 4.340 0.068 0.000 0.244 204 Q C -0.949 175.064 176.000 0.021 0.000 0.969 204 Q CA -0.334 55.483 55.803 0.024 0.000 0.885 204 Q CB 1.941 30.697 28.738 0.029 0.000 1.241 204 Q HN 0.621 nan 8.270 nan 0.000 0.461 205 M N 1.496 121.115 119.600 0.031 0.000 2.327 205 M HA 0.234 4.755 4.480 0.068 0.000 0.298 205 M C -0.706 175.631 176.300 0.061 0.000 1.065 205 M CA -0.463 54.853 55.300 0.026 0.000 0.916 205 M CB 1.228 33.804 32.600 -0.039 0.000 1.630 205 M HN 0.281 nan 8.290 nan 0.000 0.442 206 K N 2.223 122.696 120.400 0.121 0.000 2.356 206 K HA 0.528 4.889 4.320 0.068 0.000 0.195 206 K C 0.391 177.025 176.600 0.056 0.000 1.037 206 K CA 0.459 56.822 56.287 0.127 0.000 1.014 206 K CB 0.602 33.257 32.500 0.259 0.000 0.815 206 K HN 0.803 nan 8.250 nan 0.000 0.507 207 G N -1.130 107.699 108.800 0.047 0.000 2.338 207 G HA2 0.401 4.401 3.960 0.068 0.000 0.295 207 G HA3 0.401 4.401 3.960 0.068 0.000 0.295 207 G C -1.863 172.977 174.900 -0.100 0.000 1.461 207 G CA -0.810 44.270 45.100 -0.034 0.000 0.817 207 G HN -0.190 nan 8.290 nan 0.000 0.556 208 V N 0.742 120.549 119.914 -0.178 0.000 2.525 208 V HA 0.649 4.810 4.120 0.068 0.000 0.299 208 V C -0.068 175.867 176.094 -0.264 0.000 1.034 208 V CA -0.744 61.345 62.300 -0.352 0.000 0.863 208 V CB 1.574 33.072 31.823 -0.543 0.000 0.999 208 V HN 0.818 nan 8.190 nan 0.000 0.423 209 S N 3.612 119.141 115.700 -0.286 0.000 2.489 209 S HA 0.676 5.187 4.470 0.068 0.000 0.291 209 S C -0.316 174.170 174.600 -0.189 0.000 1.151 209 S CA -0.601 57.490 58.200 -0.182 0.000 1.082 209 S CB 1.861 64.984 63.200 -0.128 0.000 1.019 209 S HN 0.461 nan 8.310 nan 0.000 0.492 210 V N 3.386 123.230 119.914 -0.118 0.000 2.357 210 V HA 0.695 4.856 4.120 0.068 0.000 0.284 210 V C 1.056 177.125 176.094 -0.042 0.000 1.018 210 V CA 0.350 62.600 62.300 -0.083 0.000 0.841 210 V CB 0.178 31.965 31.823 -0.060 0.000 0.991 210 V HN 1.225 nan 8.190 nan 0.000 0.437 211 G N 5.415 114.202 108.800 -0.022 0.000 2.565 211 G HA2 -0.338 3.663 3.960 0.068 0.000 0.295 211 G HA3 -0.338 3.663 3.960 0.068 0.000 0.295 211 G C 1.149 176.037 174.900 -0.020 0.000 1.165 211 G CA 1.087 46.183 45.100 -0.008 0.000 0.977 211 G HN 1.309 nan 8.290 nan 0.000 0.546 212 S N -0.502 115.186 115.700 -0.019 0.000 2.468 212 S HA 0.365 4.875 4.470 0.068 0.000 0.226 212 S C 1.526 176.106 174.600 -0.033 0.000 1.051 212 S CA 1.240 59.426 58.200 -0.023 0.000 0.943 212 S CB -0.271 62.919 63.200 -0.016 0.000 0.810 212 S HN 2.271 nan 8.310 nan 0.000 0.509 213 S N 2.750 118.433 115.700 -0.029 0.000 2.466 213 S HA 0.196 4.706 4.470 0.068 0.000 0.286 213 S C -0.070 174.502 174.600 -0.046 0.000 1.221 213 S CA -0.418 57.763 58.200 -0.032 0.000 1.091 213 S CB -0.343 62.844 63.200 -0.022 0.000 0.956 213 S HN 0.291 nan 8.310 nan 0.000 0.501 214 T N 5.761 120.282 114.554 -0.056 0.000 2.825 214 T HA 0.084 4.474 4.350 0.068 0.000 0.270 214 T C 0.837 175.508 174.700 -0.049 0.000 0.919 214 T CA -0.162 61.896 62.100 -0.070 0.000 1.159 214 T CB -0.096 68.719 68.868 -0.087 0.000 0.889 214 T HN 0.640 nan 8.240 nan 0.000 0.565 215 L N 4.548 125.745 121.223 -0.043 0.000 2.357 215 L HA 0.482 4.862 4.340 0.068 0.000 0.211 215 L C 0.145 177.021 176.870 0.010 0.000 1.075 215 L CA 1.198 56.029 54.840 -0.016 0.000 0.830 215 L CB 0.231 42.281 42.059 -0.015 0.000 0.996 215 L HN 0.466 nan 8.230 nan 0.000 0.467 216 L N -2.290 118.942 121.223 0.015 0.000 2.323 216 L HA 0.280 4.660 4.340 0.068 0.000 0.265 216 L C 0.881 177.797 176.870 0.077 0.000 1.012 216 L CA -0.788 54.103 54.840 0.085 0.000 0.820 216 L CB 1.809 43.977 42.059 0.182 0.000 1.334 216 L HN 0.026 nan 8.230 nan 0.000 0.427 217 C N 1.182 120.568 119.300 0.143 0.000 4.297 217 C HA -0.161 4.339 4.460 0.068 0.000 0.290 217 C C 2.115 177.140 174.990 0.058 0.000 1.444 217 C CA 0.683 59.782 59.018 0.135 0.000 1.982 217 C CB -1.631 26.181 27.740 0.120 0.000 1.276 217 C HN 1.081 nan 8.230 nan 0.000 0.797 218 E N 0.363 120.587 120.200 0.039 0.000 2.187 218 E HA -0.211 4.179 4.350 0.068 0.000 0.199 218 E C 0.983 177.589 176.600 0.010 0.000 1.004 218 E CA 2.289 58.694 56.400 0.008 0.000 0.813 218 E CB -0.516 29.189 29.700 0.007 0.000 0.736 218 E HN 0.861 nan 8.360 nan 0.000 0.468 219 D N 0.218 120.635 120.400 0.029 0.000 2.772 219 D HA 0.359 5.040 4.640 0.068 0.000 0.272 219 D C -0.299 176.025 176.300 0.040 0.000 1.314 219 D CA 0.712 54.729 54.000 0.027 0.000 0.835 219 D CB 0.268 41.083 40.800 0.025 0.000 1.080 219 D HN 0.359 nan 8.370 nan 0.000 0.482 220 G N -0.131 108.698 108.800 0.049 0.000 2.675 220 G HA2 0.144 4.144 3.960 0.068 0.000 0.686 220 G HA3 0.144 4.144 3.960 0.068 0.000 0.686 220 G C -0.068 174.884 174.900 0.087 0.000 1.215 220 G CA -0.681 44.455 45.100 0.061 0.000 0.777 220 G HN 0.916 nan 8.290 nan 0.000 0.638 221 C N -0.042 119.317 119.300 0.098 0.000 3.233 221 C HA 0.812 5.313 4.460 0.068 0.000 0.358 221 C C -0.398 174.669 174.990 0.128 0.000 1.461 221 C CA -1.206 57.898 59.018 0.144 0.000 1.180 221 C CB 0.613 28.511 27.740 0.263 0.000 1.604 221 C HN 1.276 nan 8.230 nan 0.000 0.437 222 L N 1.508 122.831 121.223 0.167 0.000 2.344 222 L HA 0.774 5.155 4.340 0.068 0.000 0.272 222 L C 0.309 177.273 176.870 0.157 0.000 1.035 222 L CA -0.362 54.552 54.840 0.123 0.000 0.807 222 L CB 1.577 43.693 42.059 0.094 0.000 1.237 222 L HN 1.112 nan 8.230 nan 0.000 0.442 223 A N 2.675 125.541 122.820 0.077 0.000 2.411 223 A HA 0.574 4.935 4.320 0.068 0.000 0.285 223 A C -1.194 176.410 177.584 0.034 0.000 1.129 223 A CA -0.421 51.639 52.037 0.040 0.000 0.736 223 A CB 1.279 20.221 19.000 -0.097 0.000 1.186 223 A HN 0.513 nan 8.150 nan 0.000 0.445 224 L N 3.590 124.851 121.223 0.064 0.000 2.290 224 L HA 0.540 4.921 4.340 0.068 0.000 0.284 224 L C -0.451 176.454 176.870 0.059 0.000 1.078 224 L CA 0.060 54.953 54.840 0.089 0.000 0.815 224 L CB 1.465 43.587 42.059 0.104 0.000 1.162 224 L HN 0.405 nan 8.230 nan 0.000 0.435 225 V N 5.082 125.070 119.914 0.123 0.000 2.304 225 V HA 0.278 4.439 4.120 0.068 0.000 0.262 225 V C -0.384 175.792 176.094 0.136 0.000 1.061 225 V CA -0.426 61.935 62.300 0.101 0.000 0.872 225 V CB 0.532 32.446 31.823 0.150 0.000 1.077 225 V HN 0.682 nan 8.190 nan 0.000 0.480 226 D N 3.396 123.825 120.400 0.049 0.000 2.453 226 D HA 0.208 4.889 4.640 0.068 0.000 0.238 226 D C 1.297 177.573 176.300 -0.039 0.000 1.088 226 D CA -0.150 53.862 54.000 0.020 0.000 0.854 226 D CB 2.111 42.950 40.800 0.066 0.000 1.076 226 D HN 0.565 nan 8.370 nan 0.000 0.533 227 T N -0.163 114.273 114.554 -0.197 0.000 3.055 227 T HA 0.043 4.434 4.350 0.068 0.000 0.265 227 T C 1.709 176.422 174.700 0.021 0.000 1.111 227 T CA 0.663 62.609 62.100 -0.256 0.000 1.118 227 T CB 0.118 68.435 68.868 -0.918 0.000 0.909 227 T HN 0.298 nan 8.240 nan 0.000 0.501 228 G N 0.901 109.699 108.800 -0.004 0.000 2.813 228 G HA2 0.462 4.463 3.960 0.068 0.000 0.209 228 G HA3 0.462 4.463 3.960 0.068 0.000 0.209 228 G C 0.564 175.491 174.900 0.044 0.000 1.150 228 G CA 0.057 45.166 45.100 0.015 0.000 0.785 228 G HN 0.820 nan 8.290 nan 0.000 0.535 229 A N 0.161 123.030 122.820 0.081 0.000 2.331 229 A HA 0.631 4.992 4.320 0.068 0.000 0.283 229 A C 1.319 178.988 177.584 0.142 0.000 1.142 229 A CA 0.036 52.138 52.037 0.108 0.000 0.812 229 A CB 0.979 20.060 19.000 0.136 0.000 1.074 229 A HN 0.124 nan 8.150 nan 0.000 0.497 230 S N 0.830 116.581 115.700 0.086 0.000 2.404 230 S HA 0.112 4.622 4.470 0.068 0.000 0.223 230 S C 0.384 175.174 174.600 0.318 0.000 1.040 230 S CA 0.724 58.994 58.200 0.117 0.000 0.957 230 S CB -0.191 62.934 63.200 -0.124 0.000 0.826 230 S HN 0.713 nan 8.310 nan 0.000 0.491 231 Y N 0.312 120.668 120.300 0.093 0.000 2.568 231 Y HA 0.497 5.087 4.550 0.067 0.000 0.327 231 Y C 0.194 176.199 175.900 0.175 0.000 1.163 231 Y CA -1.518 56.643 58.100 0.100 0.000 1.219 231 Y CB 0.780 39.193 38.460 -0.079 0.000 1.308 231 Y HN -0.021 nan 8.280 nan 0.000 0.503 232 I N 1.867 122.660 120.570 0.371 0.000 2.529 232 I HA 0.045 4.256 4.170 0.068 0.000 0.284 232 I C -0.046 176.328 176.117 0.428 0.000 1.082 232 I CA 0.223 61.709 61.300 0.311 0.000 1.406 232 I CB 0.745 38.899 38.000 0.258 0.000 1.405 232 I HN 0.481 nan 8.210 nan 0.000 0.548 233 S N 4.328 120.236 115.700 0.347 0.000 2.532 233 S HA 0.886 5.397 4.470 0.068 0.000 0.301 233 S C -0.346 174.260 174.600 0.010 0.000 1.083 233 S CA -0.653 57.671 58.200 0.207 0.000 1.025 233 S CB 2.100 65.349 63.200 0.081 0.000 1.056 233 S HN 0.799 nan 8.310 nan 0.000 0.494 234 G N 0.724 109.304 108.800 -0.366 0.000 2.818 234 G HA2 0.639 4.640 3.960 0.068 0.000 0.286 234 G HA3 0.639 4.640 3.960 0.068 0.000 0.286 234 G C -0.343 174.165 174.900 -0.654 0.000 1.364 234 G CA -0.561 43.892 45.100 -1.077 0.000 0.938 234 G HN 1.289 nan 8.290 nan 0.000 0.490 235 S N -0.996 114.302 115.700 -0.670 0.000 2.579 235 S HA 0.192 4.702 4.470 0.068 0.000 0.275 235 S C 1.507 175.949 174.600 -0.263 0.000 1.345 235 S CA 0.745 58.736 58.200 -0.349 0.000 1.031 235 S CB 0.974 64.015 63.200 -0.263 0.000 0.892 235 S HN 0.555 nan 8.310 nan 0.000 0.529 236 T N 2.392 116.856 114.554 -0.150 0.000 2.653 236 T HA -0.202 4.189 4.350 0.068 0.000 0.268 236 T C 2.232 176.887 174.700 -0.075 0.000 1.035 236 T CA 2.242 64.294 62.100 -0.081 0.000 1.154 236 T CB -0.972 67.876 68.868 -0.034 0.000 0.862 236 T HN 0.961 nan 8.240 nan 0.000 0.441 237 S N 1.006 116.660 115.700 -0.076 0.000 2.383 237 S HA -0.062 4.449 4.470 0.068 0.000 0.227 237 S C 2.321 176.890 174.600 -0.050 0.000 1.026 237 S CA 1.318 59.491 58.200 -0.045 0.000 0.981 237 S CB -0.536 62.646 63.200 -0.030 0.000 0.818 237 S HN 0.353 nan 8.310 nan 0.000 0.472 238 S N 1.820 117.459 115.700 -0.103 0.000 2.356 238 S HA 0.057 4.568 4.470 0.068 0.000 0.223 238 S C 1.819 176.371 174.600 -0.079 0.000 1.032 238 S CA 1.264 59.420 58.200 -0.073 0.000 1.005 238 S CB -0.427 62.646 63.200 -0.213 0.000 0.867 238 S HN 0.420 nan 8.310 nan 0.000 0.449 239 I N 2.038 122.500 120.570 -0.180 0.000 2.315 239 I HA -0.105 4.106 4.170 0.068 0.000 0.248 239 I C 2.317 178.346 176.117 -0.146 0.000 1.117 239 I CA 1.173 62.368 61.300 -0.174 0.000 1.404 239 I CB -1.505 36.372 38.000 -0.205 0.000 1.071 239 I HN 0.377 nan 8.210 nan 0.000 0.419 240 E N 0.857 121.016 120.200 -0.068 0.000 2.070 240 E HA -0.255 4.136 4.350 0.068 0.000 0.197 240 E C 2.165 178.756 176.600 -0.014 0.000 1.004 240 E CA 1.466 57.861 56.400 -0.010 0.000 0.805 240 E CB -0.082 29.633 29.700 0.024 0.000 0.744 240 E HN 0.510 nan 8.360 nan 0.000 0.451 241 K N 0.676 121.071 120.400 -0.009 0.000 2.026 241 K HA -0.132 4.229 4.320 0.068 0.000 0.208 241 K C 2.380 178.979 176.600 -0.002 0.000 1.048 241 K CA 0.883 57.173 56.287 0.007 0.000 0.929 241 K CB -0.305 32.209 32.500 0.023 0.000 0.713 241 K HN 0.098 nan 8.250 nan 0.000 0.439 242 L N 0.897 122.116 121.223 -0.006 0.000 1.990 242 L HA -0.239 4.142 4.340 0.068 0.000 0.213 242 L C 2.352 179.186 176.870 -0.060 0.000 1.072 242 L CA 1.437 56.267 54.840 -0.017 0.000 0.755 242 L CB -0.163 41.907 42.059 0.018 0.000 0.889 242 L HN 0.217 nan 8.230 nan 0.000 0.432 243 M N -0.579 118.946 119.600 -0.125 0.000 2.213 243 M HA -0.236 4.285 4.480 0.068 0.000 0.263 243 M C 2.151 178.446 176.300 -0.008 0.000 1.062 243 M CA 1.653 56.877 55.300 -0.126 0.000 1.105 243 M CB -1.286 31.129 32.600 -0.309 0.000 1.385 243 M HN 0.449 nan 8.290 nan 0.000 0.417 244 E N 0.261 120.465 120.200 0.005 0.000 2.077 244 E HA -0.139 4.252 4.350 0.068 0.000 0.193 244 E C 1.985 178.600 176.600 0.025 0.000 0.989 244 E CA 1.251 57.669 56.400 0.030 0.000 0.800 244 E CB 0.113 29.830 29.700 0.029 0.000 0.746 244 E HN 0.432 nan 8.360 nan 0.000 0.452 245 A N 0.926 123.754 122.820 0.013 0.000 1.940 245 A HA -0.142 4.219 4.320 0.068 0.000 0.219 245 A C 2.096 179.695 177.584 0.025 0.000 1.176 245 A CA 1.162 53.208 52.037 0.014 0.000 0.631 245 A CB -0.504 18.497 19.000 0.002 0.000 0.814 245 A HN 0.318 nan 8.150 nan 0.000 0.446 246 L N -1.422 119.818 121.223 0.029 0.000 2.554 246 L HA 0.201 4.581 4.340 0.068 0.000 0.226 246 L C 1.686 178.597 176.870 0.068 0.000 1.137 246 L CA 0.480 55.353 54.840 0.056 0.000 0.863 246 L CB -0.287 41.810 42.059 0.064 0.000 0.985 246 L HN 0.572 nan 8.230 nan 0.000 0.451 247 G N 0.390 109.227 108.800 0.061 0.000 2.143 247 G HA2 -0.281 3.720 3.960 0.068 0.000 0.248 247 G HA3 -0.281 3.720 3.960 0.068 0.000 0.248 247 G C 0.384 175.338 174.900 0.091 0.000 0.991 247 G CA 0.114 45.255 45.100 0.068 0.000 0.689 247 G HN 0.516 nan 8.290 nan 0.000 0.522 248 A N -0.404 122.483 122.820 0.111 0.000 2.351 248 A HA 0.680 5.040 4.320 0.068 0.000 0.257 248 A C 0.460 178.175 177.584 0.219 0.000 1.087 248 A CA 0.096 52.234 52.037 0.169 0.000 0.798 248 A CB 0.607 19.718 19.000 0.184 0.000 1.033 248 A HN 0.200 nan 8.150 nan 0.000 0.488 249 K N 1.030 121.557 120.400 0.212 0.000 2.207 249 K HA 0.358 4.719 4.320 0.068 0.000 0.255 249 K C -0.714 175.927 176.600 0.069 0.000 0.941 249 K CA -0.923 55.450 56.287 0.143 0.000 0.825 249 K CB 1.770 34.313 32.500 0.071 0.000 1.119 249 K HN 0.590 nan 8.250 nan 0.000 0.430 250 K N 3.441 123.801 120.400 -0.067 0.000 2.285 250 K HA 0.163 4.524 4.320 0.068 0.000 0.286 250 K C -0.076 176.361 176.600 -0.272 0.000 1.072 250 K CA 0.055 56.078 56.287 -0.440 0.000 0.913 250 K CB 0.455 32.748 32.500 -0.346 0.000 1.067 250 K HN 0.396 nan 8.250 nan 0.000 0.479 251 R N 2.936 123.266 120.500 -0.283 0.000 2.603 251 R HA 0.244 4.624 4.340 0.068 0.000 0.231 251 R C 1.040 177.205 176.300 -0.225 0.000 1.263 251 R CA -0.770 55.218 56.100 -0.186 0.000 1.102 251 R CB -0.003 30.231 30.300 -0.109 0.000 1.527 251 R HN 0.583 nan 8.270 nan 0.000 0.554 252 L N 0.058 121.115 121.223 -0.276 0.000 2.056 252 L HA -0.082 4.299 4.340 0.068 0.000 0.207 252 L C 1.287 177.953 176.870 -0.339 0.000 1.078 252 L CA 2.033 56.620 54.840 -0.422 0.000 0.749 252 L CB -0.101 41.512 42.059 -0.743 0.000 0.901 252 L HN 0.491 nan 8.230 nan 0.000 0.433 253 F N -0.807 119.142 119.950 -0.002 0.000 2.724 253 F HA 0.286 4.854 4.527 0.068 0.000 0.306 253 F C 0.334 176.193 175.800 0.098 0.000 1.100 253 F CA -0.775 57.251 58.000 0.044 0.000 1.255 253 F CB -0.219 38.806 39.000 0.042 0.000 1.072 253 F HN 0.263 nan 8.300 nan 0.000 0.589 254 D N -2.359 118.160 120.400 0.197 0.000 2.759 254 D HA 0.224 4.904 4.640 0.068 0.000 0.321 254 D C -1.516 174.804 176.300 0.033 0.000 1.267 254 D CA -0.705 53.432 54.000 0.229 0.000 0.933 254 D CB 0.960 41.930 40.800 0.284 0.000 1.431 254 D HN -0.140 nan 8.370 nan 0.000 0.504 255 Y N -0.656 119.744 120.300 0.168 0.000 2.377 255 Y HA 0.526 5.117 4.550 0.069 0.000 0.339 255 Y C 0.280 176.246 175.900 0.111 0.000 1.011 255 Y CA -0.747 57.426 58.100 0.122 0.000 1.093 255 Y CB 2.153 40.682 38.460 0.116 0.000 1.201 255 Y HN 0.438 nan 8.280 nan 0.000 0.455 256 V N 1.458 121.505 119.914 0.221 0.000 3.001 256 V HA 0.956 5.116 4.120 0.068 0.000 0.314 256 V C -0.759 175.424 176.094 0.149 0.000 1.099 256 V CA -1.084 61.313 62.300 0.161 0.000 0.989 256 V CB 1.398 33.281 31.823 0.101 0.000 1.040 256 V HN 0.617 nan 8.190 nan 0.000 0.434 257 V N -0.865 119.121 119.914 0.120 0.000 3.074 257 V HA 0.697 4.858 4.120 0.068 0.000 0.314 257 V C -0.278 175.858 176.094 0.070 0.000 1.117 257 V CA -1.172 61.186 62.300 0.097 0.000 1.014 257 V CB 1.910 33.793 31.823 0.101 0.000 1.057 257 V HN 0.909 nan 8.190 nan 0.000 0.438 258 K N 1.069 121.505 120.400 0.060 0.000 2.472 258 K HA 0.128 4.489 4.320 0.068 0.000 0.280 258 K C 1.191 177.818 176.600 0.046 0.000 1.028 258 K CA 0.442 56.758 56.287 0.048 0.000 1.045 258 K CB 0.340 32.868 32.500 0.047 0.000 0.902 258 K HN 0.967 nan 8.250 nan 0.000 0.478 259 C N 1.956 121.273 119.300 0.028 0.000 2.403 259 C HA -0.165 4.335 4.460 0.068 0.000 0.277 259 C C 2.247 177.273 174.990 0.060 0.000 1.248 259 C CA 1.057 60.074 59.018 -0.002 0.000 1.762 259 C CB -0.860 26.848 27.740 -0.054 0.000 2.014 259 C HN 0.863 nan 8.230 nan 0.000 0.486 260 N N 2.143 120.896 118.700 0.090 0.000 2.381 260 N HA -0.170 4.611 4.740 0.068 0.000 0.182 260 N C 1.231 176.811 175.510 0.116 0.000 1.025 260 N CA 1.719 54.852 53.050 0.137 0.000 0.888 260 N CB -0.632 37.912 38.487 0.096 0.000 0.965 260 N HN 0.823 nan 8.380 nan 0.000 0.438 261 E N -0.623 119.628 120.200 0.085 0.000 2.476 261 E HA 0.185 4.576 4.350 0.068 0.000 0.199 261 E C 1.911 178.550 176.600 0.065 0.000 1.021 261 E CA 0.208 56.649 56.400 0.069 0.000 0.907 261 E CB -0.247 29.487 29.700 0.056 0.000 0.974 261 E HN 0.270 nan 8.360 nan 0.000 0.489 262 G N 3.034 111.875 108.800 0.067 0.000 2.529 262 G HA2 -0.252 3.749 3.960 0.068 0.000 0.219 262 G HA3 -0.252 3.749 3.960 0.068 0.000 0.219 262 G C -0.587 174.319 174.900 0.009 0.000 1.177 262 G CA 1.017 46.137 45.100 0.033 0.000 0.773 262 G HN 0.295 nan 8.290 nan 0.000 0.573 263 P HA -0.066 nan 4.420 nan 0.000 0.218 263 P C 1.948 179.246 177.300 -0.003 0.000 1.148 263 P CA 2.116 65.234 63.100 0.029 0.000 0.822 263 P CB -0.268 31.472 31.700 0.067 0.000 0.784 264 T N -4.412 110.150 114.554 0.015 0.000 3.144 264 T HA 0.204 4.594 4.350 0.068 0.000 0.249 264 T C 0.640 175.355 174.700 0.025 0.000 1.089 264 T CA -0.187 61.921 62.100 0.013 0.000 0.989 264 T CB -0.847 68.031 68.868 0.016 0.000 0.992 264 T HN -0.085 nan 8.240 nan 0.000 0.540 265 L N 2.647 123.889 121.223 0.031 0.000 2.467 265 L HA 0.310 4.690 4.340 0.068 0.000 0.270 265 L C -1.645 175.277 176.870 0.088 0.000 1.205 265 L CA -1.998 52.886 54.840 0.074 0.000 0.828 265 L CB 0.069 42.201 42.059 0.121 0.000 1.101 265 L HN 0.096 nan 8.230 nan 0.000 0.479 266 P HA 0.072 nan 4.420 nan 0.000 0.272 266 P C -1.068 176.332 177.300 0.166 0.000 1.230 266 P CA -0.501 62.659 63.100 0.100 0.000 0.788 266 P CB 0.552 32.291 31.700 0.065 0.000 0.949 267 D N 0.592 121.058 120.400 0.111 0.000 2.382 267 D HA 0.243 4.924 4.640 0.068 0.000 0.240 267 D C 0.225 176.568 176.300 0.072 0.000 1.146 267 D CA 0.511 54.590 54.000 0.132 0.000 0.897 267 D CB 0.297 41.138 40.800 0.067 0.000 1.197 267 D HN 0.243 nan 8.370 nan 0.000 0.432 268 I N 0.967 121.566 120.570 0.049 0.000 2.447 268 I HA 0.163 4.374 4.170 0.068 0.000 0.287 268 I C -0.410 175.557 176.117 -0.249 0.000 1.023 268 I CA -0.487 60.706 61.300 -0.178 0.000 1.083 268 I CB 1.576 39.393 38.000 -0.305 0.000 1.245 268 I HN 0.017 nan 8.210 nan 0.000 0.434 269 S N 5.635 121.129 115.700 -0.343 0.000 2.482 269 S HA 0.650 5.161 4.470 0.068 0.000 0.303 269 S C -0.744 173.585 174.600 -0.452 0.000 1.091 269 S CA -0.510 57.553 58.200 -0.229 0.000 1.057 269 S CB 1.143 64.309 63.200 -0.057 0.000 1.031 269 S HN 0.263 nan 8.310 nan 0.000 0.485 270 F N 2.150 122.142 119.950 0.070 0.000 2.411 270 F HA 0.287 4.852 4.527 0.063 0.000 0.352 270 F C 0.834 176.688 175.800 0.090 0.000 1.123 270 F CA -0.602 57.391 58.000 -0.011 0.000 1.044 270 F CB 0.857 39.820 39.000 -0.061 0.000 1.135 270 F HN 0.595 nan 8.300 nan 0.000 0.461 271 H N 5.907 125.028 119.070 0.085 0.000 2.820 271 H HA 0.448 5.046 4.556 0.070 0.000 0.278 271 H C -1.182 174.218 175.328 0.120 0.000 1.142 271 H CA -0.189 55.918 56.048 0.099 0.000 1.346 271 H CB 0.364 30.142 29.762 0.027 0.000 1.438 271 H HN 0.577 nan 8.280 nan 0.000 0.473 272 L N 3.370 124.595 121.223 0.005 0.000 2.376 272 L HA 0.272 4.653 4.340 0.068 0.000 0.275 272 L C 1.046 177.992 176.870 0.128 0.000 0.987 272 L CA -0.603 54.264 54.840 0.043 0.000 0.828 272 L CB 2.042 44.070 42.059 -0.052 0.000 1.249 272 L HN 0.854 nan 8.230 nan 0.000 0.409 273 G N 1.857 110.705 108.800 0.080 0.000 2.283 273 G HA2 -0.098 3.902 3.960 0.068 0.000 0.280 273 G HA3 -0.098 3.902 3.960 0.068 0.000 0.280 273 G C 0.935 175.971 174.900 0.227 0.000 1.029 273 G CA 0.692 45.888 45.100 0.160 0.000 0.840 273 G HN 1.456 nan 8.290 nan 0.000 0.505 274 G N -1.479 107.320 108.800 -0.001 0.000 2.176 274 G HA2 -0.219 3.782 3.960 0.068 0.000 0.253 274 G HA3 -0.219 3.782 3.960 0.068 0.000 0.253 274 G C 0.250 175.024 174.900 -0.210 0.000 0.979 274 G CA 1.412 46.477 45.100 -0.058 0.000 0.641 274 G HN 1.416 nan 8.290 nan 0.000 0.530 275 K N 0.233 120.477 120.400 -0.260 0.000 2.395 275 K HA 0.593 4.954 4.320 0.068 0.000 0.247 275 K C -0.899 175.553 176.600 -0.247 0.000 0.973 275 K CA -0.825 55.318 56.287 -0.239 0.000 0.828 275 K CB 1.396 33.743 32.500 -0.256 0.000 1.272 275 K HN 0.071 nan 8.250 nan 0.000 0.439 276 E N 2.428 122.523 120.200 -0.175 0.000 2.081 276 E HA 0.146 4.537 4.350 0.068 0.000 0.276 276 E C -1.454 175.054 176.600 -0.153 0.000 0.950 276 E CA -0.502 55.886 56.400 -0.020 0.000 0.776 276 E CB 0.749 30.479 29.700 0.050 0.000 1.094 276 E HN 0.408 nan 8.360 nan 0.000 0.402 277 Y N 1.848 122.135 120.300 -0.022 0.000 2.385 277 Y HA 0.188 4.771 4.550 0.055 0.000 0.341 277 Y C 0.408 176.404 175.900 0.159 0.000 0.965 277 Y CA -0.319 57.727 58.100 -0.089 0.000 1.180 277 Y CB 1.516 39.782 38.460 -0.324 0.000 1.139 277 Y HN 0.241 nan 8.280 nan 0.000 0.502 278 T N 5.576 120.311 114.554 0.302 0.000 2.824 278 T HA 0.601 4.991 4.350 0.068 0.000 0.280 278 T C -0.507 174.362 174.700 0.281 0.000 0.995 278 T CA -0.679 61.565 62.100 0.240 0.000 1.009 278 T CB 0.627 69.569 68.868 0.122 0.000 0.955 278 T HN 0.368 nan 8.240 nan 0.000 0.452 279 L N 3.327 124.711 121.223 0.269 0.000 2.341 279 L HA 0.532 4.912 4.340 0.068 0.000 0.278 279 L C 0.977 178.002 176.870 0.257 0.000 1.005 279 L CA -1.045 53.949 54.840 0.256 0.000 0.818 279 L CB 1.958 44.244 42.059 0.379 0.000 1.259 279 L HN 0.719 nan 8.230 nan 0.000 0.418 280 T N -2.169 112.461 114.554 0.126 0.000 2.847 280 T HA 0.126 4.516 4.350 0.068 0.000 0.279 280 T C 1.280 175.848 174.700 -0.220 0.000 0.984 280 T CA -0.105 62.018 62.100 0.037 0.000 0.988 280 T CB 1.472 70.322 68.868 -0.031 0.000 1.040 280 T HN 0.676 nan 8.240 nan 0.000 0.528 281 S N 0.391 115.816 115.700 -0.458 0.000 2.440 281 S HA -0.085 4.425 4.470 0.068 0.000 0.238 281 S C 2.258 176.466 174.600 -0.652 0.000 1.010 281 S CA 0.618 58.172 58.200 -1.076 0.000 0.972 281 S CB -1.103 61.785 63.200 -0.521 0.000 0.774 281 S HN 1.020 nan 8.310 nan 0.000 0.501 282 A N 1.907 124.535 122.820 -0.320 0.000 2.015 282 A HA -0.038 4.323 4.320 0.068 0.000 0.219 282 A C 1.878 179.347 177.584 -0.191 0.000 1.163 282 A CA 1.361 53.285 52.037 -0.189 0.000 0.646 282 A CB -0.510 18.433 19.000 -0.094 0.000 0.806 282 A HN 0.495 nan 8.150 nan 0.000 0.448 283 D N -1.438 118.849 120.400 -0.187 0.000 2.194 283 D HA -0.064 4.616 4.640 0.068 0.000 0.204 283 D C 1.227 177.478 176.300 -0.081 0.000 0.964 283 D CA 1.607 55.553 54.000 -0.091 0.000 0.846 283 D CB -0.130 40.681 40.800 0.018 0.000 0.962 283 D HN 0.825 nan 8.370 nan 0.000 0.490 284 Y N -1.607 118.619 120.300 -0.124 0.000 2.527 284 Y HA 0.438 5.029 4.550 0.068 0.000 0.247 284 Y C -0.022 175.717 175.900 -0.269 0.000 1.138 284 Y CA -0.618 57.369 58.100 -0.187 0.000 1.228 284 Y CB 0.057 38.483 38.460 -0.057 0.000 1.252 284 Y HN -0.364 nan 8.280 nan 0.000 0.531 285 V N 2.264 121.974 119.914 -0.341 0.000 2.427 285 V HA 0.233 4.394 4.120 0.068 0.000 0.286 285 V C -0.805 175.145 176.094 -0.239 0.000 1.034 285 V CA -0.684 61.487 62.300 -0.215 0.000 0.893 285 V CB 0.839 32.557 31.823 -0.176 0.000 0.982 285 V HN 0.099 nan 8.190 nan 0.000 0.452 286 F N 3.161 123.087 119.950 -0.041 0.000 2.464 286 F HA 0.332 4.900 4.527 0.069 0.000 0.353 286 F C 0.781 176.525 175.800 -0.093 0.000 1.191 286 F CA -0.203 57.768 58.000 -0.048 0.000 1.147 286 F CB 0.679 39.666 39.000 -0.022 0.000 1.294 286 F HN 0.453 nan 8.300 nan 0.000 0.583 287 Q N 2.744 122.546 119.800 0.004 0.000 2.681 287 Q HA 0.109 4.489 4.340 0.068 0.000 0.222 287 Q C 1.200 177.077 176.000 -0.205 0.000 1.258 287 Q CA 0.211 55.897 55.803 -0.195 0.000 1.014 287 Q CB 0.079 28.617 28.738 -0.333 0.000 1.384 287 Q HN 0.611 nan 8.270 nan 0.000 0.570 288 E N 0.141 120.270 120.200 -0.119 0.000 2.110 288 E HA -0.091 4.300 4.350 0.068 0.000 0.193 288 E C 0.263 176.778 176.600 -0.142 0.000 0.988 288 E CA 1.044 57.388 56.400 -0.094 0.000 0.804 288 E CB 0.323 29.990 29.700 -0.054 0.000 0.745 288 E HN 0.627 nan 8.360 nan 0.000 0.458 289 S N -1.927 113.634 115.700 -0.232 0.000 2.752 289 S HA 0.296 4.806 4.470 0.068 0.000 0.284 289 S C -0.788 173.536 174.600 -0.460 0.000 1.189 289 S CA -0.870 57.193 58.200 -0.229 0.000 0.835 289 S CB 0.373 63.534 63.200 -0.065 0.000 1.192 289 S HN 0.096 nan 8.310 nan 0.000 0.506 290 Y N 0.666 120.974 120.300 0.014 0.000 2.706 290 Y HA 0.515 5.105 4.550 0.067 0.000 0.255 290 Y C 1.098 177.005 175.900 0.012 0.000 1.163 290 Y CA -0.393 57.714 58.100 0.011 0.000 1.174 290 Y CB 0.615 39.078 38.460 0.005 0.000 1.200 290 Y HN 0.676 nan 8.280 nan 0.000 0.544 291 S N 0.472 116.225 115.700 0.088 0.000 2.564 291 S HA 0.069 4.580 4.470 0.068 0.000 0.278 291 S C 1.433 176.065 174.600 0.053 0.000 1.333 291 S CA 0.213 58.453 58.200 0.066 0.000 1.048 291 S CB 0.728 63.952 63.200 0.040 0.000 0.900 291 S HN 0.474 nan 8.310 nan 0.000 0.505 292 S N 3.643 119.373 115.700 0.051 0.000 2.561 292 S HA 0.119 4.630 4.470 0.068 0.000 0.225 292 S C 0.982 175.601 174.600 0.032 0.000 0.977 292 S CA 0.252 58.478 58.200 0.043 0.000 0.926 292 S CB -0.222 63.001 63.200 0.039 0.000 0.769 292 S HN 0.786 nan 8.310 nan 0.000 0.533 293 K N 0.283 120.700 120.400 0.028 0.000 2.358 293 K HA 0.266 4.627 4.320 0.068 0.000 0.197 293 K C -0.103 176.508 176.600 0.018 0.000 1.025 293 K CA 0.090 56.390 56.287 0.022 0.000 1.104 293 K CB 0.343 32.854 32.500 0.020 0.000 0.855 293 K HN 0.132 nan 8.250 nan 0.000 0.531 294 K N 1.018 121.428 120.400 0.018 0.000 2.281 294 K HA 0.452 4.812 4.320 0.068 0.000 0.242 294 K C -0.532 176.078 176.600 0.016 0.000 0.971 294 K CA -0.660 55.634 56.287 0.012 0.000 0.834 294 K CB 1.928 34.430 32.500 0.003 0.000 1.181 294 K HN -0.072 nan 8.250 nan 0.000 0.435 295 L N 0.973 122.207 121.223 0.019 0.000 2.322 295 L HA 0.447 4.828 4.340 0.068 0.000 0.281 295 L C -0.537 176.355 176.870 0.035 0.000 1.014 295 L CA -0.882 53.976 54.840 0.031 0.000 0.815 295 L CB 1.736 43.817 42.059 0.035 0.000 1.247 295 L HN 0.446 nan 8.230 nan 0.000 0.421 296 C N 1.267 120.595 119.300 0.047 0.000 2.382 296 C HA 0.493 4.993 4.460 0.068 0.000 0.327 296 C C 0.659 175.721 174.990 0.120 0.000 1.250 296 C CA -0.456 58.600 59.018 0.063 0.000 1.707 296 C CB 1.596 29.351 27.740 0.025 0.000 2.272 296 C HN 0.719 nan 8.230 nan 0.000 0.506 297 T N 4.549 119.209 114.554 0.177 0.000 2.869 297 T HA 0.351 4.742 4.350 0.068 0.000 0.295 297 T C -0.077 174.792 174.700 0.281 0.000 0.987 297 T CA 0.006 62.253 62.100 0.245 0.000 1.109 297 T CB 0.253 69.281 68.868 0.266 0.000 0.932 297 T HN 0.376 nan 8.240 nan 0.000 0.518 298 L N 2.209 123.547 121.223 0.192 0.000 2.312 298 L HA 0.487 4.868 4.340 0.068 0.000 0.281 298 L C 1.038 177.801 176.870 -0.178 0.000 1.070 298 L CA -0.941 53.949 54.840 0.084 0.000 0.805 298 L CB 0.814 42.960 42.059 0.145 0.000 1.174 298 L HN 0.709 nan 8.230 nan 0.000 0.434 299 A N 5.848 128.432 122.820 -0.394 0.000 2.916 299 A HA 0.491 4.851 4.320 0.068 0.000 0.254 299 A C 0.120 177.427 177.584 -0.461 0.000 1.544 299 A CA 0.131 51.650 52.037 -0.863 0.000 1.224 299 A CB -0.948 17.724 19.000 -0.547 0.000 1.012 299 A HN 0.586 nan 8.150 nan 0.000 0.636 300 I N -0.164 120.258 120.570 -0.246 0.000 2.656 300 I HA 0.430 4.641 4.170 0.068 0.000 0.292 300 I C -0.311 175.986 176.117 0.300 0.000 1.144 300 I CA -0.767 60.599 61.300 0.109 0.000 1.038 300 I CB 2.365 40.402 38.000 0.062 0.000 1.244 300 I HN 0.744 nan 8.210 nan 0.000 0.420 301 H N 3.108 122.320 119.070 0.237 0.000 2.928 301 H HA 0.864 5.460 4.556 0.067 0.000 0.285 301 H C -1.426 173.990 175.328 0.146 0.000 1.438 301 H CA -1.236 54.976 56.048 0.273 0.000 1.176 301 H CB 1.664 31.678 29.762 0.420 0.000 1.864 301 H HN 0.616 nan 8.280 nan 0.000 0.567 302 A N 1.241 124.062 122.820 0.002 0.000 2.301 302 A HA 0.592 4.953 4.320 0.068 0.000 0.312 302 A C -0.549 176.821 177.584 -0.357 0.000 1.182 302 A CA -0.595 51.342 52.037 -0.167 0.000 0.826 302 A CB 0.572 19.559 19.000 -0.021 0.000 1.134 302 A HN 0.677 nan 8.150 nan 0.000 0.501 303 M N 2.694 122.113 119.600 -0.301 0.000 2.182 303 M HA 0.278 4.799 4.480 0.068 0.000 0.266 303 M C -1.991 174.222 176.300 -0.146 0.000 0.989 303 M CA -0.134 55.031 55.300 -0.225 0.000 1.003 303 M CB 1.774 34.240 32.600 -0.224 0.000 1.812 303 M HN 0.603 nan 8.290 nan 0.000 0.472 304 D N 6.293 126.635 120.400 -0.098 0.000 2.393 304 D HA 0.328 5.008 4.640 0.068 0.000 0.232 304 D C -0.440 175.834 176.300 -0.044 0.000 1.192 304 D CA 0.268 54.222 54.000 -0.076 0.000 0.882 304 D CB 0.731 41.497 40.800 -0.056 0.000 1.038 304 D HN 0.593 nan 8.370 nan 0.000 0.499 305 I N 4.243 124.789 120.570 -0.040 0.000 2.325 305 I HA 0.170 4.381 4.170 0.068 0.000 0.291 305 I C -2.069 174.043 176.117 -0.009 0.000 1.019 305 I CA -1.847 59.446 61.300 -0.011 0.000 1.302 305 I CB 1.160 39.162 38.000 0.003 0.000 1.401 305 I HN -0.040 nan 8.210 nan 0.000 0.485 306 P HA 0.227 nan 4.420 nan 0.000 0.274 306 P C -2.494 174.804 177.300 -0.003 0.000 1.237 306 P CA -1.272 61.825 63.100 -0.004 0.000 0.793 306 P CB -0.097 31.602 31.700 -0.003 0.000 0.977 307 P HA 0.027 nan 4.420 nan 0.000 0.269 307 P C -1.394 175.902 177.300 -0.008 0.000 1.217 307 P CA -0.673 62.424 63.100 -0.006 0.000 0.783 307 P CB -0.616 31.080 31.700 -0.007 0.000 0.898 308 P HA -0.094 nan 4.420 nan 0.000 0.220 308 P C 1.059 178.352 177.300 -0.011 0.000 1.152 308 P CA 1.473 64.565 63.100 -0.014 0.000 0.812 308 P CB -0.301 31.386 31.700 -0.022 0.000 0.792 309 T N -0.419 114.132 114.554 -0.005 0.000 2.708 309 T HA 0.011 4.402 4.350 0.068 0.000 0.266 309 T C 1.341 176.048 174.700 0.012 0.000 1.037 309 T CA 1.567 63.669 62.100 0.004 0.000 1.146 309 T CB -0.816 68.063 68.868 0.018 0.000 0.865 309 T HN 0.249 nan 8.240 nan 0.000 0.435 310 G N 1.460 110.266 108.800 0.010 0.000 2.531 310 G HA2 0.524 4.525 3.960 0.068 0.000 0.313 310 G HA3 0.524 4.525 3.960 0.068 0.000 0.313 310 G C -2.851 172.051 174.900 0.003 0.000 1.238 310 G CA -1.515 43.590 45.100 0.007 0.000 0.994 310 G HN 0.081 nan 8.290 nan 0.000 0.493 311 P HA 0.306 nan 4.420 nan 0.000 0.268 311 P C -0.284 177.024 177.300 0.013 0.000 1.204 311 P CA 0.293 63.386 63.100 -0.012 0.000 0.768 311 P CB 1.331 33.020 31.700 -0.018 0.000 0.842 312 T N 1.949 116.502 114.554 -0.001 0.000 2.957 312 T HA 0.417 4.808 4.350 0.068 0.000 0.336 312 T C -1.544 173.183 174.700 0.044 0.000 1.462 312 T CA -0.587 61.555 62.100 0.070 0.000 1.073 312 T CB 0.236 69.151 68.868 0.079 0.000 1.319 312 T HN 0.094 nan 8.240 nan 0.000 0.485 313 W N 2.164 123.466 121.300 0.004 0.000 2.161 313 W HA 0.639 5.343 4.660 0.073 0.000 0.344 313 W C 0.422 176.924 176.519 -0.030 0.000 1.262 313 W CA -0.195 57.146 57.345 -0.006 0.000 1.270 313 W CB 0.572 30.026 29.460 -0.010 0.000 1.126 313 W HN 0.818 nan 8.180 nan 0.000 0.598 314 A N 2.635 125.583 122.820 0.214 0.000 2.343 314 A HA 0.673 5.034 4.320 0.068 0.000 0.308 314 A C -1.333 176.274 177.584 0.038 0.000 1.092 314 A CA -0.830 51.273 52.037 0.110 0.000 0.751 314 A CB 0.555 19.624 19.000 0.115 0.000 1.203 314 A HN 0.624 nan 8.150 nan 0.000 0.452 315 L N 4.016 125.171 121.223 -0.113 0.000 2.302 315 L HA 0.442 4.822 4.340 0.068 0.000 0.285 315 L C 1.072 177.905 176.870 -0.062 0.000 1.090 315 L CA -0.274 54.394 54.840 -0.286 0.000 0.866 315 L CB 0.550 42.144 42.059 -0.776 0.000 1.244 315 L HN 0.901 nan 8.230 nan 0.000 0.435 316 G N 1.295 110.138 108.800 0.072 0.000 2.695 316 G HA2 0.419 4.420 3.960 0.068 0.000 0.213 316 G HA3 0.419 4.420 3.960 0.068 0.000 0.213 316 G C 0.969 175.993 174.900 0.207 0.000 1.406 316 G CA 0.289 45.477 45.100 0.147 0.000 1.049 316 G HN 0.569 nan 8.290 nan 0.000 0.573 317 A N -1.302 121.675 122.820 0.262 0.000 1.969 317 A HA 0.031 4.392 4.320 0.068 0.000 0.218 317 A C 2.384 180.117 177.584 0.249 0.000 1.169 317 A CA 2.422 54.636 52.037 0.295 0.000 0.635 317 A CB -1.035 18.110 19.000 0.241 0.000 0.810 317 A HN 0.505 nan 8.150 nan 0.000 0.445 318 T N -1.052 113.660 114.554 0.264 0.000 2.778 318 T HA -0.168 4.223 4.350 0.068 0.000 0.269 318 T C 1.513 176.330 174.700 0.196 0.000 1.050 318 T CA 1.779 64.002 62.100 0.205 0.000 1.137 318 T CB -0.313 68.675 68.868 0.201 0.000 0.860 318 T HN 0.551 nan 8.240 nan 0.000 0.468 319 F N 0.563 120.547 119.950 0.056 0.000 2.317 319 F HA 0.325 4.890 4.527 0.063 0.000 0.290 319 F C 1.808 177.646 175.800 0.063 0.000 1.075 319 F CA 0.232 58.254 58.000 0.038 0.000 1.380 319 F CB -0.049 38.883 39.000 -0.113 0.000 1.093 319 F HN 0.015 nan 8.300 nan 0.000 0.524 320 I N 0.063 120.794 120.570 0.268 0.000 2.546 320 I HA -0.198 4.013 4.170 0.068 0.000 0.255 320 I C 2.343 178.474 176.117 0.025 0.000 1.163 320 I CA 0.744 62.123 61.300 0.132 0.000 1.457 320 I CB -0.434 37.524 38.000 -0.070 0.000 1.092 320 I HN 0.079 nan 8.210 nan 0.000 0.434 321 R N 0.989 121.507 120.500 0.030 0.000 2.091 321 R HA -0.230 4.151 4.340 0.068 0.000 0.238 321 R C 2.301 178.554 176.300 -0.078 0.000 1.136 321 R CA 1.663 57.761 56.100 -0.004 0.000 0.959 321 R CB -0.213 30.104 30.300 0.029 0.000 0.856 321 R HN 0.237 nan 8.270 nan 0.000 0.437 322 K N -0.411 119.839 120.400 -0.249 0.000 2.116 322 K HA -0.029 4.332 4.320 0.068 0.000 0.203 322 K C -0.354 175.808 176.600 -0.730 0.000 1.052 322 K CA 0.860 56.801 56.287 -0.577 0.000 0.952 322 K CB 0.295 32.236 32.500 -0.931 0.000 0.729 322 K HN -0.090 nan 8.250 nan 0.000 0.446 323 F N 0.930 120.820 119.950 -0.101 0.000 2.366 323 F HA 0.214 4.788 4.527 0.078 0.000 0.366 323 F C -0.608 175.331 175.800 0.231 0.000 1.096 323 F CA -1.402 56.617 58.000 0.032 0.000 1.060 323 F CB 0.393 39.272 39.000 -0.201 0.000 1.282 323 F HN -0.097 nan 8.300 nan 0.000 0.450 324 Y N 2.626 123.117 120.300 0.318 0.000 2.895 324 Y HA 0.110 4.699 4.550 0.065 0.000 0.334 324 Y C 0.278 176.385 175.900 0.345 0.000 1.261 324 Y CA 0.587 58.885 58.100 0.330 0.000 1.560 324 Y CB 0.309 38.971 38.460 0.335 0.000 1.253 324 Y HN 0.554 nan 8.280 nan 0.000 0.582 325 T N 7.349 121.931 114.554 0.047 0.000 2.812 325 T HA 0.218 4.608 4.350 0.068 0.000 0.282 325 T C -1.038 173.395 174.700 -0.445 0.000 0.990 325 T CA -0.850 61.161 62.100 -0.149 0.000 0.960 325 T CB 0.959 69.670 68.868 -0.261 0.000 0.948 325 T HN 0.637 nan 8.240 nan 0.000 0.438 326 E N 3.110 122.901 120.200 -0.682 0.000 2.133 326 E HA 0.410 4.801 4.350 0.068 0.000 0.274 326 E C -1.255 174.752 176.600 -0.988 0.000 0.930 326 E CA -0.719 55.241 56.400 -0.733 0.000 0.770 326 E CB 0.602 29.729 29.700 -0.955 0.000 1.104 326 E HN 0.451 nan 8.360 nan 0.000 0.403 327 F N 3.422 122.826 119.950 -0.910 0.000 2.371 327 F HA 0.201 4.771 4.527 0.073 0.000 0.363 327 F C 0.351 175.630 175.800 -0.869 0.000 1.122 327 F CA -0.787 56.451 58.000 -1.271 0.000 1.129 327 F CB 0.947 38.462 39.000 -2.476 0.000 1.173 327 F HN 0.353 nan 8.300 nan 0.000 0.489 328 D N 3.500 123.787 120.400 -0.188 0.000 2.427 328 D HA 0.212 4.893 4.640 0.068 0.000 0.226 328 D C 0.999 177.422 176.300 0.204 0.000 1.076 328 D CA -0.318 53.664 54.000 -0.031 0.000 0.849 328 D CB 0.803 41.542 40.800 -0.101 0.000 1.052 328 D HN 0.326 nan 8.370 nan 0.000 0.515 329 R N 2.813 123.458 120.500 0.242 0.000 2.161 329 R HA 0.020 4.401 4.340 0.068 0.000 0.213 329 R C 1.901 178.303 176.300 0.169 0.000 1.055 329 R CA 0.344 56.609 56.100 0.275 0.000 0.996 329 R CB -0.144 30.373 30.300 0.361 0.000 0.901 329 R HN 0.497 nan 8.270 nan 0.000 0.456 330 R N 0.831 121.403 120.500 0.120 0.000 2.075 330 R HA -0.054 4.327 4.340 0.068 0.000 0.232 330 R C 0.572 176.891 176.300 0.033 0.000 1.126 330 R CA 1.848 57.987 56.100 0.066 0.000 0.963 330 R CB 0.026 30.349 30.300 0.038 0.000 0.858 330 R HN 0.170 nan 8.270 nan 0.000 0.435 331 N N 0.266 118.971 118.700 0.008 0.000 2.205 331 N HA 0.100 4.880 4.740 0.068 0.000 0.201 331 N C -0.848 174.660 175.510 -0.003 0.000 1.128 331 N CA -0.138 52.894 53.050 -0.030 0.000 0.867 331 N CB 0.661 39.078 38.487 -0.116 0.000 0.996 331 N HN 0.151 nan 8.380 nan 0.000 0.503 332 N N 1.690 120.425 118.700 0.060 0.000 2.696 332 N HA -0.188 4.593 4.740 0.068 0.000 0.256 332 N C -0.929 174.621 175.510 0.067 0.000 1.031 332 N CA 0.932 54.032 53.050 0.083 0.000 0.730 332 N CB -0.730 37.771 38.487 0.024 0.000 0.894 332 N HN 0.590 nan 8.380 nan 0.000 0.544 333 R N -1.059 119.498 120.500 0.096 0.000 2.764 333 R HA 0.760 5.140 4.340 0.068 0.000 0.270 333 R C -0.986 175.326 176.300 0.020 0.000 1.014 333 R CA -0.891 55.232 56.100 0.038 0.000 0.904 333 R CB 1.416 31.690 30.300 -0.044 0.000 1.236 333 R HN 0.030 nan 8.270 nan 0.000 0.466 334 I N 0.618 121.110 120.570 -0.130 0.000 2.509 334 I HA 0.485 4.695 4.170 0.068 0.000 0.293 334 I C -0.130 175.631 176.117 -0.594 0.000 1.020 334 I CA -1.009 60.009 61.300 -0.470 0.000 1.088 334 I CB 2.412 40.037 38.000 -0.625 0.000 1.267 334 I HN 0.880 nan 8.210 nan 0.000 0.430 335 G N 5.112 113.444 108.800 -0.780 0.000 2.415 335 G HA2 0.709 4.710 3.960 0.068 0.000 0.327 335 G HA3 0.709 4.710 3.960 0.068 0.000 0.327 335 G C -1.358 173.108 174.900 -0.723 0.000 1.182 335 G CA -0.219 44.355 45.100 -0.877 0.000 0.924 335 G HN 0.265 nan 8.290 nan 0.000 0.470 336 F N 0.825 120.765 119.950 -0.017 0.000 2.495 336 F HA 0.760 5.323 4.527 0.061 0.000 0.327 336 F C 0.479 176.465 175.800 0.310 0.000 1.103 336 F CA -0.990 57.129 58.000 0.197 0.000 0.949 336 F CB 2.529 41.581 39.000 0.086 0.000 1.142 336 F HN 0.665 nan 8.300 nan 0.000 0.457 337 A N 3.292 126.384 122.820 0.454 0.000 2.475 337 A HA 0.666 5.026 4.320 0.068 0.000 0.301 337 A C -1.078 176.695 177.584 0.315 0.000 1.059 337 A CA -0.816 51.283 52.037 0.104 0.000 0.710 337 A CB 1.232 19.796 19.000 -0.725 0.000 1.288 337 A HN 0.792 nan 8.150 nan 0.000 0.408 338 L N 1.715 123.096 121.223 0.264 0.000 2.578 338 L HA 0.209 4.590 4.340 0.068 0.000 0.279 338 L C 1.048 178.021 176.870 0.171 0.000 1.227 338 L CA -0.005 54.948 54.840 0.189 0.000 0.900 338 L CB 0.702 42.816 42.059 0.091 0.000 1.144 338 L HN 0.904 nan 8.230 nan 0.000 0.496 339 A N 6.254 129.160 122.820 0.144 0.000 2.304 339 A HA 0.757 5.118 4.320 0.068 0.000 0.271 339 A C -0.044 177.656 177.584 0.194 0.000 1.091 339 A CA -0.327 51.879 52.037 0.280 0.000 0.812 339 A CB 0.818 20.027 19.000 0.348 0.000 1.056 339 A HN 0.926 nan 8.150 nan 0.000 0.489 340 R N 0.000 120.644 120.500 0.240 0.000 2.786 340 R HA 0.000 4.381 4.340 0.068 0.000 0.208 340 R CA 0.000 56.194 56.100 0.156 0.000 0.921 340 R CB 0.000 30.314 30.300 0.022 0.000 0.687 340 R HN 0.000 nan 8.270 nan 0.000 0.535