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 2uyv_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQNITYSWFV QGMIKATTDA WLKGWDERNG GNLTLRLDDA DIAPYHDNFH DATA SEQUENCE QQPRYIPLSQ PMPLLANTPF IVTGSGKFFR NVQLDPAANL GIVKVDSDGA DATA SEQUENCE GYHILWGLTN EAVPTSELPA HFLSHCERIK ATNGKDRVIM HCHATNLIAL DATA SEQUENCE TYVLENDTAV FTRQLWEGST ECLVVFPDGV GILPWMVPGT DAIGQATAQE DATA SEQUENCE MQKHSLVLWP FHGVFGSGPT LDETFGLIDT AEKSAQVLVK VYSMGGMKQT DATA SEQUENCE ISREELIALG KRFGVTPLAS ALAL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.272 55.300 -0.046 0.000 0.988 1 M CB 0.000 32.548 32.600 -0.086 0.000 1.302 2 Q N 3.321 123.130 119.800 0.015 0.000 2.361 2 Q HA 0.183 4.523 4.340 0.000 0.000 0.276 2 Q C -0.605 175.511 176.000 0.193 0.000 1.022 2 Q CA 0.179 56.037 55.803 0.091 0.000 0.898 2 Q CB 0.602 29.404 28.738 0.106 0.000 1.246 2 Q HN 0.844 nan 8.270 nan 0.000 0.410 3 N N 3.442 122.274 118.700 0.219 0.000 2.518 3 N HA -0.020 4.720 4.740 0.000 0.000 0.266 3 N C 1.087 176.579 175.510 -0.030 0.000 1.196 3 N CA -0.258 52.880 53.050 0.147 0.000 0.947 3 N CB 0.524 39.113 38.487 0.171 0.000 1.098 3 N HN 0.806 nan 8.380 nan 0.000 0.450 4 I N 2.599 122.973 120.570 -0.327 0.000 2.530 4 I HA -0.269 3.901 4.170 0.000 0.000 0.257 4 I C 1.962 177.536 176.117 -0.904 0.000 1.179 4 I CA 1.325 61.994 61.300 -1.051 0.000 1.440 4 I CB -0.211 37.087 38.000 -1.170 0.000 1.087 4 I HN 0.766 nan 8.210 nan 0.000 0.440 5 T N -2.565 111.629 114.554 -0.600 0.000 3.051 5 T HA -0.194 4.156 4.350 0.000 0.000 0.269 5 T C 1.150 175.407 174.700 -0.738 0.000 1.127 5 T CA 1.046 62.778 62.100 -0.614 0.000 1.107 5 T CB -0.555 67.985 68.868 -0.548 0.000 0.898 5 T HN 0.508 nan 8.240 nan 0.000 0.517 6 Y N 2.269 122.375 120.300 -0.324 0.000 2.507 6 Y HA 0.371 4.921 4.550 0.000 0.000 0.254 6 Y C 1.499 177.212 175.900 -0.312 0.000 1.171 6 Y CA -0.817 57.139 58.100 -0.240 0.000 1.238 6 Y CB 0.192 38.578 38.460 -0.123 0.000 1.148 6 Y HN 0.298 nan 8.280 nan 0.000 0.525 7 S N 0.659 116.039 115.700 -0.533 0.000 2.600 7 S HA -0.072 4.398 4.470 0.000 0.000 0.265 7 S C 1.292 175.502 174.600 -0.650 0.000 1.325 7 S CA -0.638 57.121 58.200 -0.734 0.000 1.002 7 S CB 0.276 62.420 63.200 -1.760 0.000 0.921 7 S HN 0.623 nan 8.310 nan 0.000 0.554 8 W N 1.897 122.960 121.300 -0.396 0.000 2.363 8 W HA -0.151 4.509 4.660 0.000 0.000 0.296 8 W C 1.388 177.807 176.519 -0.167 0.000 1.212 8 W CA 1.037 58.274 57.345 -0.180 0.000 1.260 8 W CB -1.227 28.228 29.460 -0.009 0.000 1.131 8 W HN 0.814 nan 8.180 nan 0.000 0.530 9 F N 0.796 119.993 119.950 -1.255 0.000 2.206 9 F HA 0.032 4.559 4.527 0.000 0.000 0.298 9 F C 2.229 177.715 175.800 -0.523 0.000 1.090 9 F CA 0.920 58.197 58.000 -1.205 0.000 1.323 9 F CB -1.640 36.340 39.000 -1.700 0.000 1.028 9 F HN -0.249 nan 8.300 nan 0.000 0.492 10 V N 0.691 120.135 119.914 -0.783 0.000 2.358 10 V HA -0.220 3.900 4.120 0.000 0.000 0.246 10 V C 2.634 178.566 176.094 -0.270 0.000 1.047 10 V CA 1.816 63.853 62.300 -0.439 0.000 1.035 10 V CB -0.698 30.754 31.823 -0.618 0.000 0.658 10 V HN 0.349 nan 8.190 nan 0.000 0.452 11 Q N 0.241 119.874 119.800 -0.278 0.000 2.124 11 Q HA -0.125 4.215 4.340 0.000 0.000 0.202 11 Q C 2.409 178.376 176.000 -0.055 0.000 0.977 11 Q CA 1.862 57.587 55.803 -0.129 0.000 0.850 11 Q CB -0.909 27.787 28.738 -0.070 0.000 0.901 11 Q HN 0.675 nan 8.270 nan 0.000 0.429 12 G N 0.658 109.453 108.800 -0.008 0.000 2.418 12 G HA2 -0.231 3.729 3.960 0.000 0.000 0.217 12 G HA3 -0.231 3.729 3.960 0.000 0.000 0.217 12 G C 1.455 176.363 174.900 0.015 0.000 1.158 12 G CA 0.757 45.899 45.100 0.069 0.000 0.771 12 G HN 0.176 nan 8.290 nan 0.000 0.545 13 M N 0.302 119.892 119.600 -0.017 0.000 2.117 13 M HA 0.075 4.555 4.480 0.000 0.000 0.262 13 M C 2.667 178.915 176.300 -0.085 0.000 1.065 13 M CA 0.922 56.200 55.300 -0.036 0.000 1.114 13 M CB -0.946 31.640 32.600 -0.023 0.000 1.361 13 M HN 0.231 nan 8.290 nan 0.000 0.408 14 I N 0.007 120.528 120.570 -0.081 0.000 2.163 14 I HA -0.351 3.819 4.170 0.000 0.000 0.243 14 I C 2.624 178.694 176.117 -0.079 0.000 1.085 14 I CA 1.390 62.639 61.300 -0.085 0.000 1.347 14 I CB -0.483 37.472 38.000 -0.076 0.000 1.044 14 I HN 0.348 nan 8.210 nan 0.000 0.408 15 K N 1.302 121.660 120.400 -0.071 0.000 2.026 15 K HA -0.209 4.111 4.320 0.000 0.000 0.208 15 K C 2.212 178.731 176.600 -0.134 0.000 1.048 15 K CA 1.631 57.864 56.287 -0.089 0.000 0.929 15 K CB -0.135 32.317 32.500 -0.080 0.000 0.713 15 K HN 0.285 nan 8.250 nan 0.000 0.439 16 A N 0.904 123.658 122.820 -0.110 0.000 1.858 16 A HA -0.173 4.147 4.320 0.000 0.000 0.216 16 A C 2.262 179.853 177.584 0.013 0.000 1.190 16 A CA 2.496 54.490 52.037 -0.072 0.000 0.617 16 A CB -1.349 17.688 19.000 0.061 0.000 0.827 16 A HN 0.665 nan 8.150 nan 0.000 0.443 17 T N -2.978 111.483 114.554 -0.154 0.000 2.788 17 T HA -0.137 4.213 4.350 0.000 0.000 0.268 17 T C 1.805 176.547 174.700 0.070 0.000 1.044 17 T CA 2.070 63.964 62.100 -0.343 0.000 1.139 17 T CB -1.060 67.360 68.868 -0.746 0.000 0.867 17 T HN 0.341 nan 8.240 nan 0.000 0.454 18 T N 2.012 116.588 114.554 0.036 0.000 2.737 18 T HA -0.087 4.263 4.350 0.000 0.000 0.265 18 T C 1.728 176.530 174.700 0.169 0.000 1.038 18 T CA 1.484 63.667 62.100 0.138 0.000 1.144 18 T CB -0.586 68.313 68.868 0.051 0.000 0.866 18 T HN 0.406 nan 8.240 nan 0.000 0.434 19 D N 1.424 121.839 120.400 0.024 0.000 2.117 19 D HA -0.008 4.632 4.640 0.000 0.000 0.197 19 D C 2.358 178.706 176.300 0.080 0.000 0.987 19 D CA 1.241 55.211 54.000 -0.051 0.000 0.829 19 D CB -0.525 40.020 40.800 -0.425 0.000 0.961 19 D HN 0.396 nan 8.370 nan 0.000 0.460 20 A N 1.135 124.160 122.820 0.340 0.000 1.933 20 A HA -0.171 4.149 4.320 0.000 0.000 0.218 20 A C 2.137 179.772 177.584 0.085 0.000 1.175 20 A CA 1.310 53.510 52.037 0.271 0.000 0.628 20 A CB -1.201 18.221 19.000 0.703 0.000 0.814 20 A HN 0.520 nan 8.150 nan 0.000 0.444 21 W N 0.816 122.206 121.300 0.149 0.000 2.333 21 W HA -0.198 4.462 4.660 0.000 0.000 0.316 21 W C 1.496 178.001 176.519 -0.024 0.000 1.215 21 W CA 1.778 59.179 57.345 0.092 0.000 1.278 21 W CB -0.546 29.000 29.460 0.143 0.000 1.154 21 W HN 0.287 nan 8.180 nan 0.000 0.486 22 L N 1.201 122.192 121.223 -0.386 0.000 2.187 22 L HA -0.232 4.108 4.340 0.000 0.000 0.213 22 L C 2.592 179.180 176.870 -0.470 0.000 1.100 22 L CA 1.132 55.699 54.840 -0.455 0.000 0.765 22 L CB -0.722 41.242 42.059 -0.158 0.000 0.904 22 L HN -0.134 nan 8.230 nan 0.000 0.437 23 K N 0.075 120.145 120.400 -0.550 0.000 2.296 23 K HA 0.043 4.363 4.320 0.000 0.000 0.200 23 K C 1.384 177.619 176.600 -0.608 0.000 1.048 23 K CA 0.944 56.776 56.287 -0.760 0.000 0.966 23 K CB -0.101 31.358 32.500 -1.734 0.000 0.754 23 K HN 0.387 nan 8.250 nan 0.000 0.466 24 G N 0.465 108.950 108.800 -0.526 0.000 2.132 24 G HA2 -0.146 3.814 3.960 0.000 0.000 0.228 24 G HA3 -0.146 3.814 3.960 0.000 0.000 0.228 24 G C 0.187 175.093 174.900 0.010 0.000 1.000 24 G CA 0.090 45.005 45.100 -0.308 0.000 0.693 24 G HN 0.191 nan 8.290 nan 0.000 0.515 25 W N 0.649 121.889 121.300 -0.100 0.000 3.278 25 W HA 0.436 5.096 4.660 0.000 0.000 0.308 25 W C 0.111 176.537 176.519 -0.155 0.000 1.253 25 W CA -0.018 57.277 57.345 -0.083 0.000 1.759 25 W CB -0.015 29.391 29.460 -0.091 0.000 1.093 25 W HN 0.344 nan 8.180 nan 0.000 0.648 26 D N 0.919 121.356 120.400 0.062 0.000 2.735 26 D HA -0.017 4.623 4.640 0.000 0.000 0.291 26 D C 0.139 176.458 176.300 0.032 0.000 1.205 26 D CA -0.135 53.784 54.000 -0.136 0.000 0.777 26 D CB 0.550 41.135 40.800 -0.358 0.000 1.234 26 D HN -0.125 nan 8.370 nan 0.000 0.520 27 E N 1.425 121.644 120.200 0.031 0.000 2.415 27 E HA 0.111 4.461 4.350 0.000 0.000 0.262 27 E C 0.931 177.471 176.600 -0.100 0.000 1.038 27 E CA -0.293 56.170 56.400 0.105 0.000 0.921 27 E CB 1.600 31.355 29.700 0.093 0.000 0.950 27 E HN 0.394 nan 8.360 nan 0.000 0.438 28 R N 2.678 123.061 120.500 -0.195 0.000 3.883 28 R HA -0.332 4.008 4.340 0.000 0.000 0.407 28 R C 0.424 176.016 176.300 -1.180 0.000 0.242 28 R CA 2.629 58.252 56.100 -0.795 0.000 1.306 28 R CB -1.582 28.475 30.300 -0.404 0.000 0.973 28 R HN 0.977 nan 8.270 nan 0.000 0.574 29 N N 0.246 118.473 118.700 -0.788 0.000 2.282 29 N HA 0.194 4.934 4.740 0.000 0.000 0.240 29 N C 0.240 175.565 175.510 -0.308 0.000 1.182 29 N CA 0.005 52.767 53.050 -0.481 0.000 0.874 29 N CB 1.226 39.566 38.487 -0.245 0.000 1.126 29 N HN 0.504 nan 8.380 nan 0.000 0.516 30 G N 0.495 109.073 108.800 -0.369 0.000 2.441 30 G HA2 0.448 4.408 3.960 0.000 0.000 0.243 30 G HA3 0.448 4.408 3.960 0.000 0.000 0.243 30 G C 0.594 175.034 174.900 -0.768 0.000 1.281 30 G CA 0.479 45.290 45.100 -0.483 0.000 0.854 30 G HN 0.427 nan 8.290 nan 0.000 0.560 31 G N 1.005 109.463 108.800 -0.571 0.000 2.699 31 G HA2 0.319 4.279 3.960 0.000 0.000 0.686 31 G HA3 0.319 4.279 3.960 0.000 0.000 0.686 31 G C -0.669 174.152 174.900 -0.132 0.000 1.301 31 G CA -0.148 44.607 45.100 -0.575 0.000 0.816 31 G HN 2.024 nan 8.290 nan 0.000 0.595 32 N N -1.242 117.565 118.700 0.177 0.000 2.859 32 N HA 0.744 5.484 4.740 0.000 0.000 0.250 32 N C -1.316 174.428 175.510 0.390 0.000 1.341 32 N CA -1.029 52.229 53.050 0.346 0.000 0.881 32 N CB 1.793 40.367 38.487 0.145 0.000 1.516 32 N HN 0.963 nan 8.380 nan 0.000 0.503 33 L N 0.459 121.847 121.223 0.275 0.000 2.493 33 L HA 0.763 5.103 4.340 0.000 0.000 0.265 33 L C -1.315 175.672 176.870 0.196 0.000 0.954 33 L CA -0.418 54.571 54.840 0.247 0.000 0.844 33 L CB 2.183 44.325 42.059 0.139 0.000 1.302 33 L HN 1.037 nan 8.230 nan 0.000 0.405 34 T N 1.712 116.464 114.554 0.329 0.000 2.886 34 T HA 0.638 4.988 4.350 0.000 0.000 0.292 34 T C -1.135 173.842 174.700 0.460 0.000 1.012 34 T CA -0.667 61.657 62.100 0.373 0.000 0.982 34 T CB 2.058 71.215 68.868 0.481 0.000 1.018 34 T HN 0.362 nan 8.240 nan 0.000 0.451 35 L N 2.191 123.641 121.223 0.378 0.000 2.381 35 L HA 0.661 5.001 4.340 0.000 0.000 0.274 35 L C -0.056 176.914 176.870 0.167 0.000 0.988 35 L CA -0.908 54.111 54.840 0.298 0.000 0.824 35 L CB 1.863 44.036 42.059 0.190 0.000 1.263 35 L HN 0.891 nan 8.230 nan 0.000 0.410 36 R N 4.912 125.416 120.500 0.005 0.000 2.267 36 R HA 0.584 4.924 4.340 0.000 0.000 0.319 36 R C -1.158 174.952 176.300 -0.316 0.000 1.067 36 R CA -0.223 55.538 56.100 -0.565 0.000 0.936 36 R CB 0.344 30.295 30.300 -0.581 0.000 1.006 36 R HN 0.826 nan 8.270 nan 0.000 0.452 37 L N 1.897 122.872 121.223 -0.413 0.000 2.347 37 L HA 0.474 4.814 4.340 0.000 0.000 0.268 37 L C 0.039 176.783 176.870 -0.210 0.000 1.019 37 L CA -0.956 53.738 54.840 -0.244 0.000 0.806 37 L CB 1.284 43.108 42.059 -0.393 0.000 1.339 37 L HN 0.658 nan 8.230 nan 0.000 0.463 38 D N -0.813 119.528 120.400 -0.099 0.000 2.342 38 D HA 0.081 4.721 4.640 0.000 0.000 0.243 38 D C -0.169 176.108 176.300 -0.038 0.000 1.019 38 D CA -0.419 53.545 54.000 -0.060 0.000 0.864 38 D CB 2.082 42.883 40.800 0.001 0.000 1.315 38 D HN 0.503 nan 8.370 nan 0.000 0.468 39 D N 2.136 122.524 120.400 -0.020 0.000 2.228 39 D HA -0.167 4.473 4.640 0.000 0.000 0.203 39 D C 1.589 177.925 176.300 0.062 0.000 0.988 39 D CA 0.980 54.994 54.000 0.023 0.000 0.864 39 D CB 0.149 40.966 40.800 0.029 0.000 0.928 39 D HN 0.513 nan 8.370 nan 0.000 0.469 40 A N 1.030 123.885 122.820 0.058 0.000 2.015 40 A HA -0.166 4.154 4.320 0.000 0.000 0.219 40 A C 1.826 179.499 177.584 0.147 0.000 1.163 40 A CA 1.226 53.314 52.037 0.085 0.000 0.646 40 A CB -0.078 18.964 19.000 0.070 0.000 0.806 40 A HN 0.054 nan 8.150 nan 0.000 0.448 41 D N 0.194 120.686 120.400 0.153 0.000 2.123 41 D HA -0.104 4.536 4.640 0.000 0.000 0.200 41 D C 1.877 178.358 176.300 0.301 0.000 0.976 41 D CA 1.736 55.891 54.000 0.257 0.000 0.831 41 D CB -0.236 40.611 40.800 0.079 0.000 0.974 41 D HN 0.741 nan 8.370 nan 0.000 0.469 42 I N -2.143 118.532 120.570 0.175 0.000 3.603 42 I HA 0.251 4.421 4.170 0.000 0.000 0.297 42 I C 2.102 178.451 176.117 0.386 0.000 1.269 42 I CA 0.087 61.615 61.300 0.381 0.000 1.361 42 I CB 0.032 38.244 38.000 0.354 0.000 1.063 42 I HN -0.242 nan 8.210 nan 0.000 0.448 43 A N 2.608 125.568 122.820 0.232 0.000 1.978 43 A HA -0.046 4.274 4.320 0.000 0.000 0.220 43 A C 0.100 177.741 177.584 0.096 0.000 1.170 43 A CA 1.651 53.775 52.037 0.145 0.000 0.636 43 A CB -1.844 17.201 19.000 0.075 0.000 0.810 43 A HN 0.432 nan 8.150 nan 0.000 0.448 44 P HA -0.068 nan 4.420 nan 0.000 0.226 44 P C 0.026 177.000 177.300 -0.542 0.000 1.153 44 P CA 0.836 63.743 63.100 -0.321 0.000 0.777 44 P CB -0.112 31.195 31.700 -0.655 0.000 0.794 45 Y N -1.444 118.769 120.300 -0.146 0.000 2.625 45 Y HA 0.071 4.621 4.550 0.000 0.000 0.285 45 Y C 2.275 177.624 175.900 -0.918 0.000 1.168 45 Y CA -0.465 57.356 58.100 -0.464 0.000 1.250 45 Y CB -1.148 37.097 38.460 -0.358 0.000 1.130 45 Y HN 0.177 nan 8.280 nan 0.000 0.526 46 H N -1.354 117.343 119.070 -0.621 0.000 2.394 46 H HA -0.210 4.346 4.556 0.000 0.000 0.297 46 H C 0.644 175.719 175.328 -0.422 0.000 1.113 46 H CA 1.673 57.336 56.048 -0.642 0.000 1.277 46 H CB -0.493 29.148 29.762 -0.201 0.000 1.370 46 H HN 0.286 nan 8.280 nan 0.000 0.506 47 D N 0.637 120.660 120.400 -0.630 0.000 2.351 47 D HA -0.075 4.565 4.640 0.000 0.000 0.216 47 D C 1.331 177.535 176.300 -0.160 0.000 0.968 47 D CA 0.444 54.261 54.000 -0.305 0.000 0.899 47 D CB -0.171 40.437 40.800 -0.321 0.000 0.907 47 D HN 0.420 nan 8.370 nan 0.000 0.514 48 N N -0.337 118.235 118.700 -0.213 0.000 2.299 48 N HA -0.019 4.721 4.740 0.000 0.000 0.187 48 N C -0.030 175.611 175.510 0.219 0.000 1.099 48 N CA -0.007 53.043 53.050 0.001 0.000 0.867 48 N CB 0.241 38.718 38.487 -0.017 0.000 0.974 48 N HN 0.054 nan 8.380 nan 0.000 0.477 49 F N 1.771 121.777 119.950 0.094 0.000 2.459 49 F HA 0.137 4.664 4.527 0.000 0.000 0.346 49 F C 1.474 177.304 175.800 0.049 0.000 1.128 49 F CA -1.019 57.036 58.000 0.092 0.000 1.268 49 F CB -0.042 39.043 39.000 0.142 0.000 1.161 49 F HN -0.023 nan 8.300 nan 0.000 0.583 50 H N 2.859 122.138 119.070 0.348 0.000 2.964 50 H HA -0.001 4.555 4.556 0.000 0.000 0.328 50 H C 0.953 176.389 175.328 0.179 0.000 1.030 50 H CA 0.214 56.382 56.048 0.200 0.000 1.445 50 H CB 0.643 30.486 29.762 0.135 0.000 1.449 50 H HN 0.575 nan 8.280 nan 0.000 0.581 51 Q N 1.589 121.544 119.800 0.257 0.000 2.045 51 Q HA -0.138 4.202 4.340 0.000 0.000 0.206 51 Q C 0.274 176.364 176.000 0.150 0.000 0.991 51 Q CA 1.436 57.345 55.803 0.176 0.000 0.851 51 Q CB 0.223 29.040 28.738 0.131 0.000 0.911 51 Q HN 0.484 nan 8.270 nan 0.000 0.418 52 Q N 0.468 120.353 119.800 0.143 0.000 2.607 52 Q HA 0.327 4.667 4.340 0.000 0.000 0.247 52 Q C -2.405 173.671 176.000 0.126 0.000 1.033 52 Q CA -1.774 54.095 55.803 0.109 0.000 0.769 52 Q CB 1.257 30.042 28.738 0.078 0.000 1.169 52 Q HN 0.140 nan 8.270 nan 0.000 0.508 53 P HA 0.002 nan 4.420 nan 0.000 0.262 53 P C -0.335 177.094 177.300 0.216 0.000 1.182 53 P CA 0.151 63.370 63.100 0.199 0.000 0.761 53 P CB 0.591 32.426 31.700 0.226 0.000 0.795 54 R N 2.229 122.794 120.500 0.110 0.000 2.442 54 R HA 0.188 4.528 4.340 0.000 0.000 0.291 54 R C -0.146 176.209 176.300 0.092 0.000 1.069 54 R CA -0.072 56.072 56.100 0.073 0.000 1.022 54 R CB -0.002 30.284 30.300 -0.023 0.000 0.976 54 R HN 0.480 nan 8.270 nan 0.000 0.443 55 Y N 3.540 123.794 120.300 -0.076 0.000 2.334 55 Y HA 0.450 5.000 4.550 0.000 0.000 0.328 55 Y C -0.413 175.288 175.900 -0.332 0.000 1.130 55 Y CA -0.764 57.149 58.100 -0.312 0.000 1.163 55 Y CB 0.843 39.108 38.460 -0.324 0.000 1.207 55 Y HN 0.444 nan 8.280 nan 0.000 0.471 56 I N 8.588 128.371 120.570 -1.313 0.000 2.497 56 I HA 0.274 4.444 4.170 0.000 0.000 0.284 56 I C -2.440 172.930 176.117 -1.246 0.000 1.060 56 I CA -2.288 58.385 61.300 -1.045 0.000 1.071 56 I CB 2.088 39.527 38.000 -0.935 0.000 1.216 56 I HN 0.494 nan 8.210 nan 0.000 0.442 57 P HA -0.003 nan 4.420 nan 0.000 0.265 57 P C -0.824 176.317 177.300 -0.265 0.000 1.193 57 P CA -0.251 62.659 63.100 -0.316 0.000 0.765 57 P CB 1.293 32.965 31.700 -0.047 0.000 0.823 58 L N 3.098 124.241 121.223 -0.134 0.000 2.292 58 L HA 0.165 4.505 4.340 0.000 0.000 0.284 58 L C 1.932 178.818 176.870 0.028 0.000 1.065 58 L CA 0.413 55.256 54.840 0.005 0.000 0.806 58 L CB 0.661 42.790 42.059 0.116 0.000 1.175 58 L HN 0.470 nan 8.230 nan 0.000 0.431 59 S N 3.077 118.798 115.700 0.034 0.000 2.414 59 S HA -0.196 4.274 4.470 0.000 0.000 0.225 59 S C 0.785 175.409 174.600 0.040 0.000 1.041 59 S CA 1.181 59.398 58.200 0.027 0.000 1.114 59 S CB -0.143 63.071 63.200 0.023 0.000 1.064 59 S HN 0.744 nan 8.310 nan 0.000 0.420 60 Q N 1.982 121.816 119.800 0.057 0.000 2.274 60 Q HA 0.372 4.712 4.340 0.000 0.000 0.256 60 Q C -2.711 173.333 176.000 0.073 0.000 0.927 60 Q CA -2.408 53.429 55.803 0.057 0.000 0.939 60 Q CB 1.155 29.926 28.738 0.056 0.000 1.201 60 Q HN 0.240 nan 8.270 nan 0.000 0.426 61 P HA 0.018 nan 4.420 nan 0.000 0.268 61 P C -0.948 176.387 177.300 0.057 0.000 1.204 61 P CA 0.637 63.774 63.100 0.061 0.000 0.768 61 P CB 0.462 32.191 31.700 0.049 0.000 0.842 62 M N 5.292 124.922 119.600 0.049 0.000 2.236 62 M HA 0.201 4.681 4.480 0.000 0.000 0.228 62 M C -1.613 174.692 176.300 0.008 0.000 0.906 62 M CA -1.652 53.665 55.300 0.027 0.000 0.761 62 M CB 2.046 34.653 32.600 0.012 0.000 1.439 62 M HN 0.228 nan 8.290 nan 0.000 0.394 63 P HA -0.212 nan 4.420 nan 0.000 0.216 63 P C 1.372 178.680 177.300 0.014 0.000 1.150 63 P CA 1.163 64.276 63.100 0.021 0.000 0.843 63 P CB 0.304 32.019 31.700 0.025 0.000 0.787 64 L N -0.636 120.597 121.223 0.015 0.000 2.187 64 L HA -0.090 4.250 4.340 0.000 0.000 0.213 64 L C 2.107 178.981 176.870 0.007 0.000 1.100 64 L CA 1.675 56.526 54.840 0.017 0.000 0.765 64 L CB -1.136 40.942 42.059 0.031 0.000 0.904 64 L HN -0.116 nan 8.230 nan 0.000 0.437 65 L N -0.297 120.915 121.223 -0.018 0.000 2.628 65 L HA 0.323 4.663 4.340 0.000 0.000 0.229 65 L C 1.111 177.970 176.870 -0.018 0.000 1.137 65 L CA -0.163 54.654 54.840 -0.037 0.000 0.909 65 L CB -0.712 41.244 42.059 -0.172 0.000 1.137 65 L HN 0.193 nan 8.230 nan 0.000 0.470 66 A N 0.879 123.700 122.820 0.001 0.000 2.567 66 A HA 0.022 4.342 4.320 0.000 0.000 0.240 66 A C 0.976 178.577 177.584 0.028 0.000 1.053 66 A CA 0.200 52.252 52.037 0.026 0.000 0.755 66 A CB -0.137 18.881 19.000 0.031 0.000 0.978 66 A HN 0.658 nan 8.150 nan 0.000 0.507 67 N N -0.035 118.696 118.700 0.053 0.000 2.753 67 N HA -0.143 4.597 4.740 0.000 0.000 0.251 67 N C -0.277 175.244 175.510 0.018 0.000 1.097 67 N CA 1.700 54.778 53.050 0.047 0.000 0.786 67 N CB -1.858 36.648 38.487 0.032 0.000 1.137 67 N HN 0.737 nan 8.380 nan 0.000 0.566 68 T N 2.240 116.803 114.554 0.014 0.000 2.767 68 T HA 0.425 4.775 4.350 0.000 0.000 0.288 68 T C -2.204 172.476 174.700 -0.033 0.000 0.963 68 T CA -1.004 61.056 62.100 -0.067 0.000 1.019 68 T CB 2.690 71.489 68.868 -0.115 0.000 0.923 68 T HN 0.022 nan 8.240 nan 0.000 0.468 69 P HA 0.619 nan 4.420 nan 0.000 0.290 69 P C -1.341 175.803 177.300 -0.260 0.000 1.275 69 P CA -0.661 62.390 63.100 -0.083 0.000 0.841 69 P CB 0.988 32.619 31.700 -0.115 0.000 1.042 70 F N 0.932 120.829 119.950 -0.088 0.000 2.599 70 F HA 0.516 5.043 4.527 0.000 0.000 0.311 70 F C 0.181 175.944 175.800 -0.063 0.000 1.076 70 F CA -1.014 56.943 58.000 -0.072 0.000 0.937 70 F CB 1.941 40.942 39.000 0.003 0.000 1.282 70 F HN 0.143 nan 8.300 nan 0.000 0.460 71 I N 3.784 124.441 120.570 0.145 0.000 2.404 71 I HA 0.761 4.931 4.170 0.000 0.000 0.293 71 I C -1.228 174.977 176.117 0.147 0.000 0.992 71 I CA -0.717 60.656 61.300 0.121 0.000 1.149 71 I CB 0.979 39.020 38.000 0.070 0.000 1.315 71 I HN 0.484 nan 8.210 nan 0.000 0.446 72 V N 2.667 122.646 119.914 0.109 0.000 3.130 72 V HA 0.703 4.823 4.120 0.000 0.000 0.310 72 V C -0.117 175.994 176.094 0.029 0.000 1.158 72 V CA -0.399 61.927 62.300 0.042 0.000 1.029 72 V CB 1.502 33.283 31.823 -0.069 0.000 1.057 72 V HN 0.791 nan 8.190 nan 0.000 0.436 73 T N 0.440 115.000 114.554 0.010 0.000 2.909 73 T HA 0.702 5.052 4.350 0.000 0.000 0.289 73 T C 0.547 175.257 174.700 0.016 0.000 1.005 73 T CA 0.169 62.287 62.100 0.031 0.000 1.084 73 T CB 1.030 69.958 68.868 0.101 0.000 0.975 73 T HN 1.593 nan 8.240 nan 0.000 0.509 74 G N 0.527 109.346 108.800 0.032 0.000 2.537 74 G HA2 0.436 4.396 3.960 0.000 0.000 0.273 74 G HA3 0.436 4.396 3.960 0.000 0.000 0.273 74 G C -0.130 174.796 174.900 0.043 0.000 1.189 74 G CA -0.779 44.332 45.100 0.019 0.000 0.881 74 G HN 0.884 nan 8.290 nan 0.000 0.535 75 S N -0.835 114.881 115.700 0.026 0.000 2.548 75 S HA 0.444 4.914 4.470 0.000 0.000 0.277 75 S C 1.464 176.104 174.600 0.066 0.000 1.315 75 S CA 0.883 59.106 58.200 0.038 0.000 1.050 75 S CB 0.280 63.492 63.200 0.020 0.000 0.918 75 S HN 2.190 nan 8.310 nan 0.000 0.497 76 G N 3.566 112.418 108.800 0.087 0.000 2.155 76 G HA2 -0.192 3.768 3.960 0.000 0.000 0.257 76 G HA3 -0.192 3.768 3.960 0.000 0.000 0.257 76 G C -0.104 174.931 174.900 0.224 0.000 0.983 76 G CA 0.236 45.414 45.100 0.130 0.000 0.676 76 G HN 0.636 nan 8.290 nan 0.000 0.528 77 K N -0.261 120.261 120.400 0.203 0.000 2.110 77 K HA 0.638 4.958 4.320 0.000 0.000 0.263 77 K C -0.208 176.628 176.600 0.392 0.000 0.975 77 K CA -0.910 55.550 56.287 0.288 0.000 0.895 77 K CB 0.772 33.375 32.500 0.171 0.000 1.060 77 K HN 0.017 nan 8.250 nan 0.000 0.448 78 F N 1.835 121.815 119.950 0.050 0.000 2.411 78 F HA 0.189 4.716 4.527 0.000 0.000 0.350 78 F C 1.478 177.361 175.800 0.138 0.000 1.114 78 F CA -1.034 56.996 58.000 0.049 0.000 1.135 78 F CB 0.209 39.168 39.000 -0.068 0.000 1.120 78 F HN 0.416 nan 8.300 nan 0.000 0.495 79 F N 1.702 121.694 119.950 0.070 0.000 2.202 79 F HA -0.151 4.376 4.527 0.000 0.000 0.301 79 F C 2.491 178.275 175.800 -0.027 0.000 1.082 79 F CA 1.201 59.240 58.000 0.066 0.000 1.313 79 F CB -0.400 38.691 39.000 0.151 0.000 1.024 79 F HN 0.455 nan 8.300 nan 0.000 0.495 80 R N 0.702 121.175 120.500 -0.044 0.000 2.152 80 R HA -0.135 4.205 4.340 0.000 0.000 0.232 80 R C 1.221 177.334 176.300 -0.312 0.000 1.117 80 R CA 1.202 56.937 56.100 -0.608 0.000 0.981 80 R CB -0.443 28.996 30.300 -1.435 0.000 0.870 80 R HN 0.258 nan 8.270 nan 0.000 0.451 81 N N -0.036 118.589 118.700 -0.125 0.000 2.373 81 N HA -0.031 4.709 4.740 0.000 0.000 0.181 81 N C 1.662 177.132 175.510 -0.067 0.000 1.082 81 N CA 0.277 53.263 53.050 -0.107 0.000 0.885 81 N CB 0.199 38.624 38.487 -0.103 0.000 0.977 81 N HN -0.027 nan 8.380 nan 0.000 0.462 82 V N 2.499 122.387 119.914 -0.044 0.000 2.282 82 V HA -0.300 3.820 4.120 0.000 0.000 0.249 82 V C 2.613 178.673 176.094 -0.057 0.000 1.057 82 V CA 2.048 64.317 62.300 -0.051 0.000 1.032 82 V CB -0.711 31.057 31.823 -0.091 0.000 0.645 82 V HN 0.499 nan 8.190 nan 0.000 0.447 83 Q N -0.063 119.701 119.800 -0.060 0.000 2.224 83 Q HA -0.139 4.201 4.340 0.000 0.000 0.203 83 Q C 2.072 178.040 176.000 -0.052 0.000 0.970 83 Q CA 1.729 57.500 55.803 -0.053 0.000 0.865 83 Q CB -0.395 28.321 28.738 -0.038 0.000 0.922 83 Q HN 0.585 nan 8.270 nan 0.000 0.445 84 L N 0.011 121.197 121.223 -0.061 0.000 2.179 84 L HA 0.091 4.431 4.340 0.000 0.000 0.208 84 L C 0.536 177.373 176.870 -0.055 0.000 1.096 84 L CA 0.563 55.368 54.840 -0.059 0.000 0.779 84 L CB 0.188 42.203 42.059 -0.074 0.000 0.922 84 L HN 0.203 nan 8.230 nan 0.000 0.443 85 D N -1.540 118.826 120.400 -0.057 0.000 2.584 85 D HA 0.161 4.801 4.640 0.000 0.000 0.238 85 D C -2.096 174.176 176.300 -0.048 0.000 1.302 85 D CA -1.419 52.548 54.000 -0.054 0.000 0.884 85 D CB 1.217 41.979 40.800 -0.064 0.000 1.456 85 D HN -0.228 nan 8.370 nan 0.000 0.528 86 P HA -0.131 nan 4.420 nan 0.000 0.215 86 P C 1.250 178.558 177.300 0.014 0.000 1.157 86 P CA 1.760 64.884 63.100 0.041 0.000 0.874 86 P CB 0.347 32.095 31.700 0.080 0.000 0.790 87 A N -0.379 122.399 122.820 -0.070 0.000 1.972 87 A HA -0.077 4.243 4.320 0.000 0.000 0.219 87 A C 2.277 179.636 177.584 -0.375 0.000 1.169 87 A CA 1.951 53.711 52.037 -0.461 0.000 0.635 87 A CB -1.514 17.283 19.000 -0.338 0.000 0.810 87 A HN 0.207 nan 8.150 nan 0.000 0.446 88 A N -0.264 122.442 122.820 -0.191 0.000 1.968 88 A HA -0.080 4.240 4.320 0.000 0.000 0.217 88 A C 1.824 179.342 177.584 -0.109 0.000 1.169 88 A CA 1.386 53.338 52.037 -0.141 0.000 0.638 88 A CB -0.308 18.634 19.000 -0.097 0.000 0.812 88 A HN 0.572 nan 8.150 nan 0.000 0.446 89 N N -1.015 117.633 118.700 -0.085 0.000 2.322 89 N HA 0.235 4.975 4.740 0.000 0.000 0.181 89 N C -0.036 175.460 175.510 -0.023 0.000 1.088 89 N CA 0.248 53.278 53.050 -0.033 0.000 0.885 89 N CB 0.543 39.027 38.487 -0.005 0.000 1.013 89 N HN 0.350 nan 8.380 nan 0.000 0.472 90 L N -0.321 120.875 121.223 -0.044 0.000 2.319 90 L HA 0.728 5.068 4.340 0.000 0.000 0.267 90 L C 0.189 177.041 176.870 -0.030 0.000 1.011 90 L CA -0.993 53.868 54.840 0.035 0.000 0.818 90 L CB 2.233 44.409 42.059 0.194 0.000 1.316 90 L HN -0.122 nan 8.230 nan 0.000 0.432 91 G N 0.972 109.835 108.800 0.105 0.000 2.706 91 G HA2 0.667 4.627 3.960 0.000 0.000 0.297 91 G HA3 0.667 4.627 3.960 0.000 0.000 0.297 91 G C -1.546 173.516 174.900 0.270 0.000 1.403 91 G CA -0.430 44.743 45.100 0.120 0.000 0.954 91 G HN 0.378 nan 8.290 nan 0.000 0.500 92 I N 1.627 122.424 120.570 0.378 0.000 2.339 92 I HA 0.452 4.622 4.170 0.000 0.000 0.290 92 I C 0.166 176.371 176.117 0.147 0.000 0.994 92 I CA -0.974 60.474 61.300 0.248 0.000 1.191 92 I CB 1.729 39.876 38.000 0.246 0.000 1.343 92 I HN 0.386 nan 8.210 nan 0.000 0.458 93 V N 3.289 123.268 119.914 0.108 0.000 2.864 93 V HA 0.644 4.764 4.120 0.000 0.000 0.314 93 V C -0.700 175.488 176.094 0.156 0.000 1.073 93 V CA -0.849 61.519 62.300 0.114 0.000 0.956 93 V CB 1.957 33.722 31.823 -0.096 0.000 1.023 93 V HN 0.750 nan 8.190 nan 0.000 0.435 94 K N 2.596 123.121 120.400 0.208 0.000 2.507 94 K HA 0.658 4.978 4.320 0.000 0.000 0.252 94 K C -1.291 175.474 176.600 0.275 0.000 0.943 94 K CA -0.672 55.735 56.287 0.200 0.000 0.808 94 K CB 2.206 34.778 32.500 0.120 0.000 1.142 94 K HN 0.751 nan 8.250 nan 0.000 0.426 95 V N 4.302 124.349 119.914 0.222 0.000 2.585 95 V HA -0.052 4.068 4.120 0.000 0.000 0.296 95 V C 0.266 176.477 176.094 0.195 0.000 1.035 95 V CA -0.218 62.197 62.300 0.191 0.000 1.084 95 V CB 0.446 32.298 31.823 0.048 0.000 0.953 95 V HN 0.912 nan 8.190 nan 0.000 0.483 96 D N 3.458 124.004 120.400 0.243 0.000 2.369 96 D HA 0.051 4.691 4.640 0.000 0.000 0.241 96 D C 1.251 177.637 176.300 0.143 0.000 1.271 96 D CA 0.025 54.171 54.000 0.242 0.000 0.942 96 D CB 0.391 41.380 40.800 0.314 0.000 1.129 96 D HN 0.330 nan 8.370 nan 0.000 0.476 97 S N -0.279 115.490 115.700 0.116 0.000 2.413 97 S HA -0.244 4.226 4.470 0.000 0.000 0.237 97 S C 0.696 175.332 174.600 0.060 0.000 1.044 97 S CA 1.872 60.116 58.200 0.072 0.000 1.024 97 S CB -0.675 62.559 63.200 0.057 0.000 0.829 97 S HN 0.805 nan 8.310 nan 0.000 0.475 98 D N -1.347 119.094 120.400 0.068 0.000 2.501 98 D HA 0.404 5.044 4.640 0.000 0.000 0.224 98 D C 0.811 177.146 176.300 0.059 0.000 1.202 98 D CA 0.228 54.261 54.000 0.054 0.000 0.829 98 D CB -0.399 40.429 40.800 0.047 0.000 1.023 98 D HN 0.214 nan 8.370 nan 0.000 0.499 99 G N 0.240 109.081 108.800 0.070 0.000 2.305 99 G HA2 -0.212 3.748 3.960 0.000 0.000 0.287 99 G HA3 -0.212 3.748 3.960 0.000 0.000 0.287 99 G C 0.945 175.893 174.900 0.079 0.000 1.036 99 G CA 0.329 45.465 45.100 0.059 0.000 0.887 99 G HN 0.733 nan 8.290 nan 0.000 0.505 100 A N -1.371 121.516 122.820 0.111 0.000 2.115 100 A HA 0.712 5.032 4.320 0.000 0.000 0.211 100 A C 1.556 179.211 177.584 0.118 0.000 1.169 100 A CA 1.518 53.625 52.037 0.117 0.000 0.787 100 A CB 0.373 19.448 19.000 0.125 0.000 0.858 100 A HN 2.123 nan 8.150 nan 0.000 0.474 101 G N -1.995 106.874 108.800 0.115 0.000 2.490 101 G HA2 0.511 4.471 3.960 0.000 0.000 0.308 101 G HA3 0.511 4.471 3.960 0.000 0.000 0.308 101 G C -1.261 173.550 174.900 -0.147 0.000 1.286 101 G CA -0.027 44.946 45.100 -0.211 0.000 0.825 101 G HN 0.790 nan 8.290 nan 0.000 0.479 102 Y N -1.874 118.134 120.300 -0.486 0.000 2.625 102 Y HA 0.829 5.379 4.550 0.000 0.000 0.338 102 Y C -0.964 174.720 175.900 -0.360 0.000 1.123 102 Y CA -1.450 56.522 58.100 -0.213 0.000 1.046 102 Y CB 1.115 39.562 38.460 -0.020 0.000 1.299 102 Y HN 0.638 nan 8.280 nan 0.000 0.464 103 H N 1.339 120.560 119.070 0.251 0.000 2.492 103 H HA 0.577 5.133 4.556 0.000 0.000 0.345 103 H C -0.833 174.633 175.328 0.229 0.000 1.136 103 H CA -0.798 55.370 56.048 0.199 0.000 1.202 103 H CB 1.844 31.722 29.762 0.193 0.000 1.524 103 H HN 0.652 nan 8.280 nan 0.000 0.506 104 I N 4.476 125.222 120.570 0.293 0.000 2.281 104 I HA 0.016 4.186 4.170 0.000 0.000 0.293 104 I C 0.666 176.949 176.117 0.276 0.000 1.085 104 I CA 0.080 61.526 61.300 0.243 0.000 1.257 104 I CB 0.570 38.666 38.000 0.160 0.000 1.430 104 I HN 0.549 nan 8.210 nan 0.000 0.489 105 L N 5.214 126.544 121.223 0.180 0.000 2.240 105 L HA 0.085 4.425 4.340 0.000 0.000 0.211 105 L C 0.283 177.292 176.870 0.231 0.000 1.106 105 L CA 0.687 55.549 54.840 0.037 0.000 0.793 105 L CB -0.080 41.619 42.059 -0.600 0.000 0.927 105 L HN 0.619 nan 8.230 nan 0.000 0.446 106 W N -0.660 120.689 121.300 0.083 0.000 3.213 106 W HA 0.493 5.153 4.660 0.000 0.000 0.318 106 W C 0.171 176.773 176.519 0.139 0.000 1.248 106 W CA 0.181 57.518 57.345 -0.013 0.000 1.187 106 W CB 0.868 30.382 29.460 0.090 0.000 1.403 106 W HN 0.117 nan 8.180 nan 0.000 0.556 107 G N 2.561 110.683 108.800 -1.129 0.000 2.645 107 G HA2 -0.045 3.915 3.960 0.000 0.000 0.239 107 G HA3 -0.045 3.915 3.960 0.000 0.000 0.239 107 G C -0.289 174.417 174.900 -0.322 0.000 1.331 107 G CA -0.100 44.335 45.100 -1.108 0.000 0.890 107 G HN 1.870 nan 8.290 nan 0.000 0.572 108 L N -0.644 120.403 121.223 -0.293 0.000 3.634 108 L HA -0.145 4.195 4.340 0.000 0.000 0.423 108 L C 1.918 178.715 176.870 -0.121 0.000 1.253 108 L CA 2.394 57.151 54.840 -0.140 0.000 0.885 108 L CB -2.666 39.352 42.059 -0.068 0.000 1.789 108 L HN 2.073 nan 8.230 nan 0.000 0.904 109 T N -3.447 111.020 114.554 -0.145 0.000 2.795 109 T HA 0.320 4.670 4.350 0.000 0.000 0.314 109 T C 1.053 175.706 174.700 -0.079 0.000 1.069 109 T CA 0.341 62.380 62.100 -0.101 0.000 1.071 109 T CB 0.432 69.239 68.868 -0.102 0.000 0.988 109 T HN 0.461 nan 8.240 nan 0.000 0.543 110 N N 1.129 119.791 118.700 -0.064 0.000 2.738 110 N HA -0.170 4.570 4.740 0.000 0.000 0.249 110 N C -0.195 175.284 175.510 -0.051 0.000 1.047 110 N CA 0.769 53.788 53.050 -0.051 0.000 0.707 110 N CB -1.437 37.022 38.487 -0.047 0.000 0.937 110 N HN 0.917 nan 8.380 nan 0.000 0.545 111 E N -3.455 116.707 120.200 -0.063 0.000 2.722 111 E HA -0.303 4.047 4.350 0.000 0.000 0.265 111 E C 0.226 176.798 176.600 -0.046 0.000 1.081 111 E CA 0.591 56.956 56.400 -0.058 0.000 0.781 111 E CB -1.275 28.399 29.700 -0.043 0.000 1.372 111 E HN 0.668 nan 8.360 nan 0.000 0.423 112 A N 0.410 123.201 122.820 -0.049 0.000 2.332 112 A HA 0.626 4.946 4.320 0.000 0.000 0.258 112 A C 0.564 178.132 177.584 -0.027 0.000 1.087 112 A CA 0.042 52.059 52.037 -0.034 0.000 0.802 112 A CB 0.722 19.698 19.000 -0.039 0.000 1.042 112 A HN 0.511 nan 8.150 nan 0.000 0.489 113 V N -2.136 117.772 119.914 -0.011 0.000 3.126 113 V HA 0.745 4.865 4.120 0.000 0.000 0.314 113 V C -2.999 173.095 176.094 -0.001 0.000 1.138 113 V CA -2.703 59.601 62.300 0.006 0.000 1.034 113 V CB 1.284 33.113 31.823 0.009 0.000 1.075 113 V HN 0.683 nan 8.190 nan 0.000 0.442 114 P HA 0.151 nan 4.420 nan 0.000 0.271 114 P C 0.136 177.390 177.300 -0.075 0.000 1.244 114 P CA 0.199 63.255 63.100 -0.073 0.000 0.793 114 P CB 0.131 31.727 31.700 -0.173 0.000 0.984 115 T N -0.021 114.467 114.554 -0.109 0.000 2.939 115 T HA -0.028 4.322 4.350 0.000 0.000 0.312 115 T C 1.453 176.099 174.700 -0.090 0.000 1.064 115 T CA 0.765 62.814 62.100 -0.085 0.000 1.136 115 T CB -0.193 68.592 68.868 -0.139 0.000 1.035 115 T HN 0.465 nan 8.240 nan 0.000 0.538 116 S N 3.109 118.792 115.700 -0.027 0.000 2.447 116 S HA -0.044 4.426 4.470 0.000 0.000 0.233 116 S C 1.273 175.859 174.600 -0.022 0.000 1.006 116 S CA 0.597 58.787 58.200 -0.017 0.000 0.957 116 S CB -0.094 63.114 63.200 0.015 0.000 0.773 116 S HN 0.857 nan 8.310 nan 0.000 0.507 117 E N 0.918 121.114 120.200 -0.008 0.000 2.476 117 E HA 0.147 4.497 4.350 0.000 0.000 0.191 117 E C 1.480 178.054 176.600 -0.044 0.000 1.064 117 E CA -0.131 56.302 56.400 0.056 0.000 0.866 117 E CB -0.201 29.628 29.700 0.216 0.000 0.952 117 E HN 0.438 nan 8.360 nan 0.000 0.492 118 L N 2.345 123.428 121.223 -0.234 0.000 2.013 118 L HA -0.134 4.206 4.340 0.000 0.000 0.212 118 L C -0.891 175.706 176.870 -0.455 0.000 1.073 118 L CA 2.238 56.789 54.840 -0.482 0.000 0.753 118 L CB -1.244 40.461 42.059 -0.590 0.000 0.890 118 L HN 0.012 nan 8.230 nan 0.000 0.432 119 P HA -0.165 nan 4.420 nan 0.000 0.215 119 P C 1.571 178.909 177.300 0.062 0.000 1.153 119 P CA 2.080 65.143 63.100 -0.062 0.000 0.853 119 P CB -0.257 31.446 31.700 0.005 0.000 0.788 120 A N -0.851 122.019 122.820 0.083 0.000 1.908 120 A HA -0.263 4.057 4.320 0.000 0.000 0.218 120 A C 2.192 179.926 177.584 0.251 0.000 1.181 120 A CA 1.537 53.657 52.037 0.138 0.000 0.627 120 A CB -1.820 17.271 19.000 0.152 0.000 0.818 120 A HN 0.257 nan 8.150 nan 0.000 0.445 121 H N -1.815 117.338 119.070 0.139 0.000 2.293 121 H HA -0.123 4.433 4.556 0.000 0.000 0.300 121 H C 2.053 177.598 175.328 0.362 0.000 1.082 121 H CA 1.803 57.980 56.048 0.214 0.000 1.308 121 H CB -0.313 29.498 29.762 0.081 0.000 1.375 121 H HN 0.638 nan 8.280 nan 0.000 0.495 122 F N 0.973 121.077 119.950 0.256 0.000 2.120 122 F HA -0.259 4.268 4.527 0.000 0.000 0.300 122 F C 2.627 178.530 175.800 0.171 0.000 1.095 122 F CA 0.303 58.395 58.000 0.152 0.000 1.249 122 F CB -0.165 38.834 39.000 -0.002 0.000 0.995 122 F HN 0.074 nan 8.300 nan 0.000 0.480 123 L N -0.800 120.617 121.223 0.323 0.000 1.989 123 L HA -0.258 4.082 4.340 0.000 0.000 0.211 123 L C 2.523 179.494 176.870 0.168 0.000 1.071 123 L CA 1.342 56.297 54.840 0.192 0.000 0.749 123 L CB -0.968 41.160 42.059 0.115 0.000 0.890 123 L HN 0.028 nan 8.230 nan 0.000 0.431 124 S N -1.617 114.177 115.700 0.156 0.000 2.382 124 S HA -0.175 4.295 4.470 0.000 0.000 0.228 124 S C 1.909 176.577 174.600 0.113 0.000 1.027 124 S CA 0.766 59.026 58.200 0.100 0.000 0.991 124 S CB -0.407 62.853 63.200 0.099 0.000 0.823 124 S HN 0.413 nan 8.310 nan 0.000 0.469 125 H N 0.296 119.484 119.070 0.197 0.000 2.319 125 H HA -0.111 4.445 4.556 0.000 0.000 0.297 125 H C 2.512 177.934 175.328 0.157 0.000 1.097 125 H CA 1.499 57.675 56.048 0.213 0.000 1.285 125 H CB -0.699 29.265 29.762 0.338 0.000 1.368 125 H HN 0.407 nan 8.280 nan 0.000 0.495 126 C N 1.093 120.556 119.300 0.271 0.000 2.413 126 C HA -0.100 4.360 4.460 0.000 0.000 0.276 126 C C 2.700 177.760 174.990 0.117 0.000 1.236 126 C CA 0.736 59.852 59.018 0.163 0.000 1.735 126 C CB -0.427 27.389 27.740 0.126 0.000 2.031 126 C HN 0.573 nan 8.230 nan 0.000 0.474 127 E N 0.600 120.861 120.200 0.102 0.000 2.106 127 E HA -0.114 4.236 4.350 0.000 0.000 0.192 127 E C 2.352 178.991 176.600 0.065 0.000 0.984 127 E CA 0.914 57.354 56.400 0.068 0.000 0.806 127 E CB -0.407 29.324 29.700 0.051 0.000 0.750 127 E HN 0.547 nan 8.360 nan 0.000 0.458 128 R N 0.400 120.948 120.500 0.080 0.000 2.115 128 R HA 0.077 4.417 4.340 0.000 0.000 0.226 128 R C 2.501 178.851 176.300 0.083 0.000 1.100 128 R CA 0.337 56.480 56.100 0.071 0.000 0.980 128 R CB -0.670 29.669 30.300 0.065 0.000 0.875 128 R HN 0.273 nan 8.270 nan 0.000 0.445 129 I N 1.112 121.747 120.570 0.108 0.000 2.179 129 I HA -0.307 3.863 4.170 0.000 0.000 0.242 129 I C 2.085 178.240 176.117 0.063 0.000 1.088 129 I CA 1.548 62.904 61.300 0.094 0.000 1.357 129 I CB -0.180 37.882 38.000 0.104 0.000 1.051 129 I HN 0.154 nan 8.210 nan 0.000 0.409 130 K N 0.853 121.288 120.400 0.058 0.000 2.025 130 K HA -0.096 4.224 4.320 0.000 0.000 0.207 130 K C 2.230 178.851 176.600 0.035 0.000 1.049 130 K CA 1.469 57.782 56.287 0.042 0.000 0.933 130 K CB -0.305 32.217 32.500 0.038 0.000 0.714 130 K HN 0.273 nan 8.250 nan 0.000 0.438 131 A N 1.308 124.150 122.820 0.036 0.000 2.019 131 A HA -0.123 4.197 4.320 0.000 0.000 0.219 131 A C 2.032 179.634 177.584 0.030 0.000 1.164 131 A CA 1.989 54.042 52.037 0.027 0.000 0.644 131 A CB -0.592 18.422 19.000 0.022 0.000 0.805 131 A HN 0.472 nan 8.150 nan 0.000 0.449 132 T N -4.653 109.924 114.554 0.039 0.000 3.132 132 T HA 0.212 4.562 4.350 0.000 0.000 0.274 132 T C 0.294 175.016 174.700 0.037 0.000 1.011 132 T CA 0.397 62.521 62.100 0.039 0.000 0.899 132 T CB -0.877 68.019 68.868 0.047 0.000 1.089 132 T HN 0.587 nan 8.240 nan 0.000 0.543 133 N N 1.052 119.772 118.700 0.035 0.000 2.714 133 N HA -0.229 4.511 4.740 0.000 0.000 0.253 133 N C 0.968 176.498 175.510 0.032 0.000 1.024 133 N CA 0.392 53.460 53.050 0.030 0.000 0.726 133 N CB -1.373 37.129 38.487 0.024 0.000 0.908 133 N HN 1.018 nan 8.380 nan 0.000 0.542 134 G N -0.424 108.401 108.800 0.041 0.000 2.155 134 G HA2 -0.351 3.609 3.960 0.000 0.000 0.257 134 G HA3 -0.351 3.609 3.960 0.000 0.000 0.257 134 G C 0.797 175.722 174.900 0.043 0.000 0.983 134 G CA 0.904 46.029 45.100 0.042 0.000 0.676 134 G HN 0.604 nan 8.290 nan 0.000 0.528 135 K N -0.255 120.172 120.400 0.046 0.000 2.044 135 K HA 0.045 4.365 4.320 0.000 0.000 0.204 135 K C 0.545 177.183 176.600 0.062 0.000 1.049 135 K CA 0.686 57.000 56.287 0.045 0.000 0.945 135 K CB -0.036 32.489 32.500 0.041 0.000 0.724 135 K HN 0.340 nan 8.250 nan 0.000 0.440 136 D N 0.669 121.115 120.400 0.076 0.000 2.424 136 D HA 0.043 4.683 4.640 0.000 0.000 0.244 136 D C 0.574 176.959 176.300 0.142 0.000 1.134 136 D CA 0.587 54.646 54.000 0.098 0.000 0.881 136 D CB 0.867 41.721 40.800 0.089 0.000 1.191 136 D HN 0.033 nan 8.370 nan 0.000 0.445 137 R N 0.471 121.072 120.500 0.168 0.000 2.539 137 R HA 0.209 4.549 4.340 0.000 0.000 0.342 137 R C -0.703 175.807 176.300 0.351 0.000 0.941 137 R CA -0.117 56.118 56.100 0.225 0.000 1.146 137 R CB 1.064 31.449 30.300 0.143 0.000 1.541 137 R HN 0.149 nan 8.270 nan 0.000 0.525 138 V N 2.091 122.161 119.914 0.260 0.000 2.604 138 V HA 0.460 4.580 4.120 0.000 0.000 0.305 138 V C -0.659 175.445 176.094 0.017 0.000 1.043 138 V CA -0.800 61.639 62.300 0.232 0.000 0.888 138 V CB 2.690 34.615 31.823 0.169 0.000 0.995 138 V HN 0.031 nan 8.190 nan 0.000 0.429 139 I N 4.979 125.514 120.570 -0.059 0.000 2.439 139 I HA 0.510 4.680 4.170 0.000 0.000 0.285 139 I C -0.440 175.480 176.117 -0.328 0.000 1.021 139 I CA -0.285 60.778 61.300 -0.397 0.000 1.091 139 I CB 1.605 39.163 38.000 -0.737 0.000 1.242 139 I HN 0.671 nan 8.210 nan 0.000 0.439 140 M N 6.874 126.221 119.600 -0.421 0.000 2.326 140 M HA 0.428 4.908 4.480 0.000 0.000 0.306 140 M C -1.743 174.266 176.300 -0.485 0.000 1.054 140 M CA -0.505 54.640 55.300 -0.258 0.000 0.922 140 M CB 2.106 34.671 32.600 -0.058 0.000 1.632 140 M HN 0.647 nan 8.290 nan 0.000 0.436 141 H N 4.777 123.599 119.070 -0.413 0.000 2.529 141 H HA 0.753 5.309 4.556 0.000 0.000 0.348 141 H C -1.470 173.753 175.328 -0.175 0.000 1.079 141 H CA -0.560 55.224 56.048 -0.440 0.000 1.198 141 H CB 1.389 30.917 29.762 -0.390 0.000 1.521 141 H HN 0.970 nan 8.280 nan 0.000 0.514 142 C N 2.851 121.694 119.300 -0.763 0.000 3.318 142 C HA 0.441 4.901 4.460 0.000 0.000 0.322 142 C C -0.704 174.066 174.990 -0.366 0.000 1.398 142 C CA -0.957 57.700 59.018 -0.602 0.000 1.339 142 C CB 1.061 28.683 27.740 -0.197 0.000 1.668 142 C HN 1.029 nan 8.230 nan 0.000 0.462 143 H N 1.123 120.018 119.070 -0.292 0.000 2.565 143 H HA 0.509 5.065 4.556 0.000 0.000 0.231 143 H C 0.775 176.017 175.328 -0.142 0.000 1.692 143 H CA 0.004 55.974 56.048 -0.131 0.000 1.269 143 H CB 0.409 30.171 29.762 0.000 0.000 1.615 143 H HN 0.937 nan 8.280 nan 0.000 0.554 144 A N 2.119 124.765 122.820 -0.290 0.000 2.513 144 A HA -0.025 4.295 4.320 0.000 0.000 0.274 144 A C 1.568 179.044 177.584 -0.180 0.000 1.115 144 A CA -0.115 51.551 52.037 -0.620 0.000 0.792 144 A CB -0.115 18.383 19.000 -0.836 0.000 1.053 144 A HN 0.684 nan 8.150 nan 0.000 0.515 145 T N 2.741 117.301 114.554 0.011 0.000 2.565 145 T HA -0.227 4.123 4.350 0.000 0.000 0.265 145 T C 1.784 176.529 174.700 0.075 0.000 1.082 145 T CA 2.113 64.270 62.100 0.095 0.000 1.173 145 T CB -0.347 68.613 68.868 0.152 0.000 0.864 145 T HN 0.791 nan 8.240 nan 0.000 0.425 146 N N 0.850 119.584 118.700 0.057 0.000 2.188 146 N HA -0.012 4.728 4.740 0.000 0.000 0.184 146 N C 1.787 177.349 175.510 0.086 0.000 1.018 146 N CA 0.647 53.737 53.050 0.067 0.000 0.858 146 N CB -0.354 38.164 38.487 0.051 0.000 0.989 146 N HN 0.140 nan 8.380 nan 0.000 0.426 147 L N 1.831 123.070 121.223 0.027 0.000 2.046 147 L HA -0.033 4.307 4.340 0.000 0.000 0.208 147 L C 2.193 179.135 176.870 0.119 0.000 1.077 147 L CA 1.068 55.938 54.840 0.051 0.000 0.747 147 L CB -0.875 41.115 42.059 -0.114 0.000 0.896 147 L HN 0.120 nan 8.230 nan 0.000 0.432 148 I N -1.053 119.581 120.570 0.107 0.000 2.142 148 I HA -0.307 3.863 4.170 0.000 0.000 0.240 148 I C 2.559 178.918 176.117 0.403 0.000 1.078 148 I CA 1.198 62.626 61.300 0.214 0.000 1.343 148 I CB -0.541 37.590 38.000 0.218 0.000 1.046 148 I HN 0.220 nan 8.210 nan 0.000 0.405 149 A N 0.970 123.976 122.820 0.310 0.000 1.908 149 A HA -0.194 4.126 4.320 0.000 0.000 0.218 149 A C 2.302 180.126 177.584 0.400 0.000 1.181 149 A CA 1.529 53.750 52.037 0.307 0.000 0.627 149 A CB -0.938 18.148 19.000 0.144 0.000 0.818 149 A HN 0.418 nan 8.150 nan 0.000 0.445 150 L N 0.074 121.498 121.223 0.335 0.000 2.191 150 L HA -0.141 4.199 4.340 0.000 0.000 0.212 150 L C 2.770 179.886 176.870 0.410 0.000 1.103 150 L CA 1.660 56.695 54.840 0.326 0.000 0.769 150 L CB -0.858 41.369 42.059 0.279 0.000 0.908 150 L HN 0.682 nan 8.230 nan 0.000 0.438 151 T N -4.251 110.567 114.554 0.441 0.000 3.098 151 T HA -0.166 4.184 4.350 0.000 0.000 0.266 151 T C 1.279 176.125 174.700 0.244 0.000 1.145 151 T CA 0.818 63.067 62.100 0.248 0.000 1.092 151 T CB -0.354 68.397 68.868 -0.196 0.000 0.908 151 T HN 0.292 nan 8.240 nan 0.000 0.526 152 Y N 0.832 121.349 120.300 0.363 0.000 2.478 152 Y HA 0.353 4.903 4.550 0.000 0.000 0.261 152 Y C 2.363 178.375 175.900 0.185 0.000 1.127 152 Y CA -0.120 58.197 58.100 0.360 0.000 1.288 152 Y CB 0.518 39.121 38.460 0.239 0.000 1.084 152 Y HN 0.321 nan 8.280 nan 0.000 0.530 153 V N -3.891 116.190 119.914 0.278 0.000 3.572 153 V HA 0.318 4.438 4.120 0.000 0.000 0.260 153 V C 0.290 176.385 176.094 0.002 0.000 1.324 153 V CA -0.125 62.242 62.300 0.111 0.000 1.068 153 V CB -0.050 31.815 31.823 0.070 0.000 0.837 153 V HN -0.015 nan 8.190 nan 0.000 0.450 154 L N 1.543 122.769 121.223 0.004 0.000 2.360 154 L HA 0.502 4.842 4.340 0.000 0.000 0.271 154 L C 0.374 177.251 176.870 0.012 0.000 1.057 154 L CA -0.368 54.402 54.840 -0.116 0.000 0.803 154 L CB 1.682 43.481 42.059 -0.433 0.000 1.207 154 L HN 0.233 nan 8.230 nan 0.000 0.445 155 E N 2.051 122.243 120.200 -0.013 0.000 2.415 155 E HA -0.055 4.295 4.350 0.000 0.000 0.260 155 E C -0.226 176.448 176.600 0.124 0.000 1.016 155 E CA -0.008 56.417 56.400 0.041 0.000 0.924 155 E CB 0.256 29.961 29.700 0.009 0.000 0.961 155 E HN 0.487 nan 8.360 nan 0.000 0.459 156 N N 4.762 123.532 118.700 0.115 0.000 2.950 156 N HA -0.050 4.690 4.740 0.000 0.000 0.313 156 N C -1.050 174.488 175.510 0.047 0.000 1.213 156 N CA 0.075 53.181 53.050 0.094 0.000 1.184 156 N CB 0.107 38.590 38.487 -0.006 0.000 1.454 156 N HN 0.383 nan 8.380 nan 0.000 0.532 157 D N -0.965 119.488 120.400 0.088 0.000 2.649 157 D HA 0.189 4.829 4.640 0.000 0.000 0.249 157 D C 0.897 177.212 176.300 0.025 0.000 1.112 157 D CA -0.623 53.395 54.000 0.030 0.000 0.850 157 D CB 1.384 42.198 40.800 0.023 0.000 1.399 157 D HN -0.112 nan 8.370 nan 0.000 0.503 158 T N 2.063 116.589 114.554 -0.046 0.000 2.635 158 T HA -0.209 4.141 4.350 0.000 0.000 0.267 158 T C 1.847 176.498 174.700 -0.082 0.000 1.040 158 T CA 1.844 63.880 62.100 -0.105 0.000 1.156 158 T CB -0.312 68.474 68.868 -0.136 0.000 0.863 158 T HN 0.579 nan 8.240 nan 0.000 0.430 159 A N 0.719 123.507 122.820 -0.054 0.000 1.877 159 A HA -0.050 4.270 4.320 0.000 0.000 0.216 159 A C 2.618 180.151 177.584 -0.085 0.000 1.186 159 A CA 1.555 53.547 52.037 -0.075 0.000 0.620 159 A CB -1.009 17.973 19.000 -0.030 0.000 0.822 159 A HN 0.359 nan 8.150 nan 0.000 0.443 160 V N -1.505 118.390 119.914 -0.032 0.000 2.261 160 V HA -0.219 3.901 4.120 0.000 0.000 0.246 160 V C 2.275 178.346 176.094 -0.038 0.000 1.047 160 V CA 2.113 64.393 62.300 -0.034 0.000 1.015 160 V CB -0.959 30.852 31.823 -0.020 0.000 0.642 160 V HN 0.543 nan 8.190 nan 0.000 0.446 161 F N 1.163 121.044 119.950 -0.114 0.000 2.095 161 F HA -0.218 4.309 4.527 0.000 0.000 0.298 161 F C 2.601 178.300 175.800 -0.167 0.000 1.104 161 F CA 2.288 60.221 58.000 -0.111 0.000 1.232 161 F CB -0.727 38.198 39.000 -0.125 0.000 0.987 161 F HN 0.091 nan 8.300 nan 0.000 0.475 162 T N -0.378 114.157 114.554 -0.032 0.000 2.720 162 T HA -0.262 4.088 4.350 0.000 0.000 0.268 162 T C 2.027 176.384 174.700 -0.571 0.000 1.037 162 T CA 1.655 63.544 62.100 -0.350 0.000 1.144 162 T CB -0.277 68.240 68.868 -0.585 0.000 0.864 162 T HN -0.001 nan 8.240 nan 0.000 0.444 163 R N 1.226 121.488 120.500 -0.396 0.000 2.081 163 R HA -0.027 4.313 4.340 0.000 0.000 0.235 163 R C 2.441 178.737 176.300 -0.008 0.000 1.131 163 R CA 1.468 57.455 56.100 -0.190 0.000 0.960 163 R CB -0.731 29.528 30.300 -0.069 0.000 0.856 163 R HN 0.291 nan 8.270 nan 0.000 0.436 164 Q N 0.187 119.967 119.800 -0.033 0.000 2.084 164 Q HA -0.074 4.266 4.340 0.000 0.000 0.202 164 Q C 2.256 178.295 176.000 0.066 0.000 0.978 164 Q CA 1.464 57.275 55.803 0.013 0.000 0.844 164 Q CB -0.278 28.424 28.738 -0.059 0.000 0.898 164 Q HN 0.393 nan 8.270 nan 0.000 0.426 165 L N -1.235 120.045 121.223 0.095 0.000 2.093 165 L HA -0.168 4.172 4.340 0.000 0.000 0.208 165 L C 2.256 179.310 176.870 0.307 0.000 1.085 165 L CA 0.772 55.748 54.840 0.226 0.000 0.755 165 L CB -0.473 41.802 42.059 0.360 0.000 0.904 165 L HN 0.278 nan 8.230 nan 0.000 0.435 166 W N 0.892 122.241 121.300 0.082 0.000 2.358 166 W HA -0.139 4.521 4.660 0.000 0.000 0.303 166 W C 2.521 179.017 176.519 -0.039 0.000 1.208 166 W CA 0.789 58.102 57.345 -0.054 0.000 1.274 166 W CB -0.666 28.761 29.460 -0.054 0.000 1.138 166 W HN 0.245 nan 8.180 nan 0.000 0.515 167 E N -1.003 119.342 120.200 0.242 0.000 2.204 167 E HA -0.089 4.261 4.350 0.000 0.000 0.194 167 E C 2.368 179.014 176.600 0.077 0.000 0.989 167 E CA 1.044 57.523 56.400 0.131 0.000 0.824 167 E CB -0.604 29.162 29.700 0.111 0.000 0.756 167 E HN 0.214 nan 8.360 nan 0.000 0.477 168 G N 0.066 108.913 108.800 0.078 0.000 2.509 168 G HA2 -0.113 3.847 3.960 0.000 0.000 0.218 168 G HA3 -0.113 3.847 3.960 0.000 0.000 0.218 168 G C 0.373 175.294 174.900 0.035 0.000 1.124 168 G CA 0.335 45.456 45.100 0.035 0.000 0.776 168 G HN 0.056 nan 8.290 nan 0.000 0.547 169 S N -1.988 113.739 115.700 0.044 0.000 2.590 169 S HA 0.264 4.734 4.470 0.000 0.000 0.286 169 S C 0.748 175.334 174.600 -0.023 0.000 1.147 169 S CA -0.470 57.740 58.200 0.017 0.000 0.963 169 S CB 1.259 64.480 63.200 0.035 0.000 1.124 169 S HN 0.076 nan 8.310 nan 0.000 0.458 170 T N 2.487 117.015 114.554 -0.044 0.000 2.680 170 T HA -0.247 4.103 4.350 0.000 0.000 0.268 170 T C 1.915 176.507 174.700 -0.180 0.000 1.033 170 T CA 2.224 64.269 62.100 -0.092 0.000 1.152 170 T CB -0.304 68.522 68.868 -0.070 0.000 0.859 170 T HN 0.859 nan 8.240 nan 0.000 0.452 171 E N 0.368 120.466 120.200 -0.170 0.000 2.268 171 E HA -0.110 4.240 4.350 0.000 0.000 0.195 171 E C 2.228 178.647 176.600 -0.302 0.000 0.995 171 E CA 1.113 57.367 56.400 -0.242 0.000 0.836 171 E CB -0.837 28.777 29.700 -0.143 0.000 0.763 171 E HN 0.504 nan 8.360 nan 0.000 0.491 172 C N 1.292 120.426 119.300 -0.277 0.000 2.398 172 C HA -0.160 4.300 4.460 0.000 0.000 0.276 172 C C 2.662 177.118 174.990 -0.891 0.000 1.222 172 C CA 0.995 59.686 59.018 -0.544 0.000 1.746 172 C CB -1.244 26.333 27.740 -0.271 0.000 2.039 172 C HN 0.568 nan 8.230 nan 0.000 0.470 173 L N 0.544 121.282 121.223 -0.808 0.000 2.083 173 L HA -0.123 4.217 4.340 0.000 0.000 0.209 173 L C 2.353 178.817 176.870 -0.678 0.000 1.083 173 L CA 1.586 55.718 54.840 -1.181 0.000 0.752 173 L CB -0.181 41.124 42.059 -1.257 0.000 0.899 173 L HN 0.217 nan 8.230 nan 0.000 0.433 174 V N -1.190 118.404 119.914 -0.535 0.000 2.591 174 V HA -0.173 3.947 4.120 0.000 0.000 0.249 174 V C 2.328 178.279 176.094 -0.238 0.000 1.053 174 V CA 1.318 63.384 62.300 -0.389 0.000 1.068 174 V CB 0.224 31.705 31.823 -0.571 0.000 0.689 174 V HN 0.304 nan 8.190 nan 0.000 0.462 175 V N -0.020 119.748 119.914 -0.242 0.000 2.346 175 V HA -0.052 4.068 4.120 0.000 0.000 0.244 175 V C 1.057 177.234 176.094 0.138 0.000 1.037 175 V CA 1.523 63.806 62.300 -0.028 0.000 1.029 175 V CB -0.505 31.364 31.823 0.076 0.000 0.663 175 V HN 0.697 nan 8.190 nan 0.000 0.454 176 F N -0.690 119.315 119.950 0.091 0.000 2.660 176 F HA 0.555 5.082 4.527 0.000 0.000 0.352 176 F C -1.884 174.100 175.800 0.308 0.000 1.257 176 F CA -2.792 55.312 58.000 0.172 0.000 1.200 176 F CB 0.145 39.249 39.000 0.174 0.000 1.473 176 F HN -0.062 nan 8.300 nan 0.000 0.561 177 P HA -0.139 nan 4.420 nan 0.000 0.221 177 P C 0.413 177.965 177.300 0.420 0.000 1.150 177 P CA 1.238 64.444 63.100 0.177 0.000 0.800 177 P CB 0.412 32.123 31.700 0.018 0.000 0.787 178 D N -0.103 120.512 120.400 0.357 0.000 2.378 178 D HA 0.121 4.761 4.640 0.000 0.000 0.227 178 D C 1.471 178.059 176.300 0.478 0.000 1.012 178 D CA 1.101 55.291 54.000 0.317 0.000 0.905 178 D CB -0.353 40.559 40.800 0.187 0.000 0.895 178 D HN 0.217 nan 8.370 nan 0.000 0.532 179 G N -0.328 108.818 108.800 0.577 0.000 2.741 179 G HA2 -0.221 3.739 3.960 0.000 0.000 0.222 179 G HA3 -0.221 3.739 3.960 0.000 0.000 0.222 179 G C -0.465 174.560 174.900 0.208 0.000 1.364 179 G CA -0.349 44.985 45.100 0.391 0.000 0.866 179 G HN 0.165 nan 8.290 nan 0.000 0.555 180 V N 0.930 120.765 119.914 -0.132 0.000 2.448 180 V HA 0.710 4.830 4.120 0.000 0.000 0.295 180 V C 1.116 176.831 176.094 -0.631 0.000 1.025 180 V CA 0.112 62.198 62.300 -0.357 0.000 0.859 180 V CB 1.350 32.967 31.823 -0.344 0.000 0.988 180 V HN 1.690 nan 8.190 nan 0.000 0.431 181 G N 5.161 113.507 108.800 -0.757 0.000 2.353 181 G HA2 0.592 4.552 3.960 0.000 0.000 0.284 181 G HA3 0.592 4.552 3.960 0.000 0.000 0.284 181 G C -0.586 174.083 174.900 -0.385 0.000 1.172 181 G CA -0.340 44.364 45.100 -0.660 0.000 0.854 181 G HN 0.474 nan 8.290 nan 0.000 0.485 182 I N 3.019 123.404 120.570 -0.310 0.000 2.382 182 I HA 0.323 4.493 4.170 0.000 0.000 0.286 182 I C 0.189 176.199 176.117 -0.178 0.000 1.002 182 I CA -0.613 60.519 61.300 -0.280 0.000 1.135 182 I CB 1.115 38.939 38.000 -0.294 0.000 1.288 182 I HN 0.236 nan 8.210 nan 0.000 0.448 183 L N 7.464 128.598 121.223 -0.148 0.000 2.416 183 L HA 0.527 4.867 4.340 0.000 0.000 0.262 183 L C -1.922 174.860 176.870 -0.147 0.000 1.093 183 L CA -1.592 53.167 54.840 -0.135 0.000 0.801 183 L CB 1.216 43.184 42.059 -0.152 0.000 1.191 183 L HN 0.356 nan 8.230 nan 0.000 0.459 184 P HA -0.034 nan 4.420 nan 0.000 0.276 184 P C -1.070 176.190 177.300 -0.067 0.000 1.252 184 P CA -0.635 62.430 63.100 -0.059 0.000 0.802 184 P CB 0.556 32.245 31.700 -0.019 0.000 1.035 185 W N 2.701 123.922 121.300 -0.131 0.000 2.231 185 W HA 0.213 4.873 4.660 0.000 0.000 0.341 185 W C -0.569 175.872 176.519 -0.130 0.000 1.298 185 W CA 0.690 57.972 57.345 -0.105 0.000 1.266 185 W CB 0.119 29.631 29.460 0.088 0.000 1.172 185 W HN 0.218 nan 8.180 nan 0.000 0.568 186 M N 5.394 124.277 119.600 -1.194 0.000 2.520 186 M HA 0.193 4.673 4.480 0.000 0.000 0.283 186 M C -0.834 174.458 176.300 -1.679 0.000 1.237 186 M CA -1.273 53.360 55.300 -1.112 0.000 0.885 186 M CB 1.750 33.918 32.600 -0.719 0.000 1.727 186 M HN -0.049 nan 8.290 nan 0.000 0.468 187 V N 4.118 123.387 119.914 -1.075 0.000 2.540 187 V HA 0.112 4.232 4.120 0.000 0.000 0.297 187 V C -1.824 173.930 176.094 -0.567 0.000 1.024 187 V CA -0.545 61.350 62.300 -0.675 0.000 1.105 187 V CB -0.210 31.472 31.823 -0.235 0.000 0.938 187 V HN 0.595 nan 8.190 nan 0.000 0.482 188 P HA 0.308 nan 4.420 nan 0.000 0.276 188 P C 0.748 177.938 177.300 -0.184 0.000 1.244 188 P CA 0.629 63.526 63.100 -0.338 0.000 0.801 188 P CB 1.315 32.979 31.700 -0.059 0.000 1.006 189 G N 0.148 108.858 108.800 -0.150 0.000 2.179 189 G HA2 -0.221 3.739 3.960 0.000 0.000 0.260 189 G HA3 -0.221 3.739 3.960 0.000 0.000 0.260 189 G C 0.385 175.226 174.900 -0.098 0.000 0.977 189 G CA 0.569 45.628 45.100 -0.069 0.000 0.641 189 G HN 0.942 nan 8.290 nan 0.000 0.533 190 T N -1.999 112.455 114.554 -0.166 0.000 2.882 190 T HA 0.530 4.880 4.350 0.000 0.000 0.287 190 T C 0.975 175.594 174.700 -0.135 0.000 1.014 190 T CA 0.631 62.644 62.100 -0.145 0.000 1.049 190 T CB 1.849 70.609 68.868 -0.180 0.000 1.001 190 T HN 0.128 nan 8.240 nan 0.000 0.525 191 D N 1.126 121.469 120.400 -0.096 0.000 2.178 191 D HA -0.027 4.613 4.640 0.000 0.000 0.202 191 D C 2.185 178.423 176.300 -0.104 0.000 0.974 191 D CA 1.382 55.337 54.000 -0.076 0.000 0.841 191 D CB -0.441 40.331 40.800 -0.048 0.000 0.953 191 D HN 0.707 nan 8.370 nan 0.000 0.478 192 A N 0.693 123.435 122.820 -0.129 0.000 1.851 192 A HA -0.176 4.144 4.320 0.000 0.000 0.216 192 A C 2.477 179.936 177.584 -0.208 0.000 1.195 192 A CA 1.512 53.459 52.037 -0.150 0.000 0.622 192 A CB -1.101 17.805 19.000 -0.157 0.000 0.831 192 A HN 0.454 nan 8.150 nan 0.000 0.444 193 I N -0.651 119.737 120.570 -0.304 0.000 2.286 193 I HA -0.157 4.013 4.170 0.000 0.000 0.248 193 I C 2.352 178.271 176.117 -0.329 0.000 1.115 193 I CA 1.328 62.363 61.300 -0.442 0.000 1.392 193 I CB -0.391 37.167 38.000 -0.737 0.000 1.065 193 I HN 0.372 nan 8.210 nan 0.000 0.418 194 G N -0.328 108.339 108.800 -0.222 0.000 2.422 194 G HA2 -0.314 3.646 3.960 0.000 0.000 0.218 194 G HA3 -0.314 3.646 3.960 0.000 0.000 0.218 194 G C 1.484 176.324 174.900 -0.101 0.000 1.146 194 G CA 0.644 45.668 45.100 -0.127 0.000 0.769 194 G HN 0.353 nan 8.290 nan 0.000 0.547 195 Q N 0.272 120.014 119.800 -0.097 0.000 2.050 195 Q HA 0.115 4.455 4.340 0.000 0.000 0.202 195 Q C 2.852 178.804 176.000 -0.079 0.000 0.980 195 Q CA 1.857 57.620 55.803 -0.068 0.000 0.840 195 Q CB -0.450 28.249 28.738 -0.065 0.000 0.898 195 Q HN 0.403 nan 8.270 nan 0.000 0.424 196 A N -0.821 121.928 122.820 -0.118 0.000 1.933 196 A HA -0.175 4.145 4.320 0.000 0.000 0.218 196 A C 2.240 179.765 177.584 -0.098 0.000 1.175 196 A CA 1.910 53.880 52.037 -0.113 0.000 0.628 196 A CB -0.935 17.970 19.000 -0.158 0.000 0.814 196 A HN 0.440 nan 8.150 nan 0.000 0.444 197 T N 0.345 114.824 114.554 -0.126 0.000 2.708 197 T HA -0.025 4.325 4.350 0.000 0.000 0.266 197 T C 2.246 176.889 174.700 -0.095 0.000 1.037 197 T CA 1.594 63.620 62.100 -0.124 0.000 1.146 197 T CB -0.480 68.230 68.868 -0.263 0.000 0.865 197 T HN 0.596 nan 8.240 nan 0.000 0.435 198 A N 1.198 123.973 122.820 -0.074 0.000 1.940 198 A HA -0.204 4.115 4.320 0.000 0.000 0.219 198 A C 2.254 179.835 177.584 -0.005 0.000 1.176 198 A CA 2.131 54.157 52.037 -0.018 0.000 0.631 198 A CB -0.788 18.215 19.000 0.006 0.000 0.814 198 A HN 0.499 nan 8.150 nan 0.000 0.446 199 Q N -0.179 119.611 119.800 -0.017 0.000 2.030 199 Q HA -0.211 4.129 4.340 0.000 0.000 0.204 199 Q C 1.907 177.914 176.000 0.012 0.000 0.986 199 Q CA 2.115 57.914 55.803 -0.007 0.000 0.843 199 Q CB -0.233 28.494 28.738 -0.019 0.000 0.904 199 Q HN 0.599 nan 8.270 nan 0.000 0.420 200 E N -0.358 119.855 120.200 0.022 0.000 2.153 200 E HA -0.163 4.187 4.350 0.000 0.000 0.194 200 E C 1.838 178.502 176.600 0.105 0.000 0.988 200 E CA 0.988 57.444 56.400 0.094 0.000 0.811 200 E CB -0.222 29.517 29.700 0.064 0.000 0.746 200 E HN 0.477 nan 8.360 nan 0.000 0.466 201 M N 0.560 120.189 119.600 0.048 0.000 2.358 201 M HA -0.141 4.339 4.480 0.000 0.000 0.264 201 M C 1.897 178.209 176.300 0.021 0.000 1.064 201 M CA 1.218 56.545 55.300 0.045 0.000 1.093 201 M CB -0.691 31.932 32.600 0.037 0.000 1.401 201 M HN 0.145 nan 8.290 nan 0.000 0.440 202 Q N -0.188 119.614 119.800 0.005 0.000 2.224 202 Q HA -0.134 4.206 4.340 0.000 0.000 0.203 202 Q C 1.594 177.552 176.000 -0.070 0.000 0.970 202 Q CA 1.111 56.904 55.803 -0.017 0.000 0.865 202 Q CB 0.125 28.856 28.738 -0.012 0.000 0.922 202 Q HN 0.538 nan 8.270 nan 0.000 0.445 203 K N -1.164 119.148 120.400 -0.147 0.000 2.365 203 K HA 0.133 4.453 4.320 0.000 0.000 0.195 203 K C -0.202 176.034 176.600 -0.607 0.000 1.079 203 K CA 0.281 56.328 56.287 -0.400 0.000 0.979 203 K CB 0.709 32.859 32.500 -0.584 0.000 0.929 203 K HN 0.166 nan 8.250 nan 0.000 0.523 204 H N -1.391 117.690 119.070 0.018 0.000 2.821 204 H HA 0.143 4.699 4.556 0.000 0.000 0.373 204 H C 0.330 175.663 175.328 0.009 0.000 1.165 204 H CA -0.687 55.373 56.048 0.021 0.000 1.154 204 H CB 1.922 31.679 29.762 -0.009 0.000 1.765 204 H HN -0.079 nan 8.280 nan 0.000 0.549 205 S N 0.855 116.640 115.700 0.141 0.000 2.548 205 S HA 0.169 4.639 4.470 0.000 0.000 0.215 205 S C 0.073 174.671 174.600 -0.003 0.000 0.976 205 S CA 0.062 58.301 58.200 0.064 0.000 0.908 205 S CB 0.215 63.460 63.200 0.075 0.000 0.781 205 S HN 0.239 nan 8.310 nan 0.000 0.519 206 L N 1.782 122.991 121.223 -0.024 0.000 2.410 206 L HA 0.683 5.023 4.340 0.000 0.000 0.270 206 L C -1.279 175.485 176.870 -0.176 0.000 0.983 206 L CA -0.715 54.028 54.840 -0.162 0.000 0.822 206 L CB 2.147 44.008 42.059 -0.329 0.000 1.285 206 L HN 0.075 nan 8.230 nan 0.000 0.409 207 V N 5.268 125.066 119.914 -0.194 0.000 2.638 207 V HA 0.515 4.635 4.120 0.000 0.000 0.306 207 V C -0.351 175.558 176.094 -0.308 0.000 1.052 207 V CA -0.673 61.494 62.300 -0.222 0.000 0.885 207 V CB 2.138 33.876 31.823 -0.143 0.000 0.999 207 V HN 0.522 nan 8.190 nan 0.000 0.424 208 L N 3.503 124.533 121.223 -0.321 0.000 2.322 208 L HA 0.514 4.854 4.340 0.000 0.000 0.279 208 L C -1.142 175.670 176.870 -0.096 0.000 1.036 208 L CA -0.373 54.269 54.840 -0.329 0.000 0.807 208 L CB 1.653 43.399 42.059 -0.522 0.000 1.226 208 L HN 0.583 nan 8.230 nan 0.000 0.433 209 W N 3.565 124.669 121.300 -0.326 0.000 2.322 209 W HA 0.388 5.048 4.660 0.000 0.000 0.321 209 W C -2.183 174.156 176.519 -0.301 0.000 0.991 209 W CA -3.245 53.901 57.345 -0.332 0.000 1.448 209 W CB 0.270 29.497 29.460 -0.389 0.000 1.239 209 W HN 0.171 nan 8.180 nan 0.000 0.399 210 P HA -0.134 nan 4.420 nan 0.000 0.263 210 P C -0.031 176.952 177.300 -0.528 0.000 1.168 210 P CA 0.852 63.522 63.100 -0.716 0.000 0.759 210 P CB 0.062 31.119 31.700 -1.071 0.000 0.782 211 F N -1.312 118.609 119.950 -0.048 0.000 3.084 211 F HA -0.307 4.220 4.527 0.000 0.000 0.286 211 F C 1.073 177.025 175.800 0.254 0.000 0.855 211 F CA 1.064 59.060 58.000 -0.007 0.000 1.091 211 F CB -2.293 36.631 39.000 -0.128 0.000 1.177 211 F HN 0.634 nan 8.300 nan 0.000 0.542 212 H N -1.780 117.391 119.070 0.169 0.000 2.039 212 H HA 0.549 5.105 4.556 0.000 0.000 0.141 212 H C 1.236 176.558 175.328 -0.010 0.000 1.103 212 H CA 0.325 56.435 56.048 0.105 0.000 1.115 212 H CB 1.111 31.003 29.762 0.216 0.000 0.802 212 H HN 0.212 nan 8.280 nan 0.000 0.282 213 G N 0.867 109.783 108.800 0.193 0.000 2.435 213 G HA2 0.383 4.343 3.960 0.000 0.000 0.296 213 G HA3 0.383 4.343 3.960 0.000 0.000 0.296 213 G C -1.978 172.847 174.900 -0.124 0.000 1.240 213 G CA 0.130 45.266 45.100 0.060 0.000 0.872 213 G HN 0.348 nan 8.290 nan 0.000 0.480 214 V N -0.580 119.219 119.914 -0.193 0.000 3.001 214 V HA 0.887 5.007 4.120 0.000 0.000 0.314 214 V C -1.747 174.193 176.094 -0.257 0.000 1.099 214 V CA -1.008 61.108 62.300 -0.307 0.000 0.989 214 V CB 1.967 33.572 31.823 -0.364 0.000 1.040 214 V HN 0.764 nan 8.190 nan 0.000 0.434 215 F N 3.134 122.761 119.950 -0.539 0.000 2.507 215 F HA 0.855 5.382 4.527 0.000 0.000 0.328 215 F C 0.373 175.957 175.800 -0.361 0.000 1.136 215 F CA -0.072 57.622 58.000 -0.510 0.000 0.930 215 F CB 2.028 40.602 39.000 -0.709 0.000 1.166 215 F HN 0.686 nan 8.300 nan 0.000 0.436 216 G N 1.833 110.405 108.800 -0.380 0.000 2.519 216 G HA2 0.553 4.513 3.960 0.000 0.000 0.307 216 G HA3 0.553 4.513 3.960 0.000 0.000 0.307 216 G C -1.742 173.029 174.900 -0.216 0.000 1.266 216 G CA -0.793 44.162 45.100 -0.241 0.000 0.970 216 G HN 0.635 nan 8.290 nan 0.000 0.481 217 S N -0.806 114.828 115.700 -0.109 0.000 2.548 217 S HA 0.928 5.398 4.470 0.000 0.000 0.286 217 S C -0.061 174.536 174.600 -0.005 0.000 1.098 217 S CA 0.180 58.338 58.200 -0.070 0.000 0.930 217 S CB 1.722 64.894 63.200 -0.046 0.000 1.070 217 S HN 1.835 nan 8.310 nan 0.000 0.480 218 G N 2.310 111.128 108.800 0.029 0.000 2.506 218 G HA2 0.496 4.456 3.960 0.000 0.000 0.292 218 G HA3 0.496 4.456 3.960 0.000 0.000 0.292 218 G C -2.837 172.113 174.900 0.083 0.000 1.425 218 G CA -0.823 44.314 45.100 0.061 0.000 0.788 218 G HN 0.409 nan 8.290 nan 0.000 0.490 219 P HA 0.052 nan 4.420 nan 0.000 0.219 219 P C 0.838 178.195 177.300 0.095 0.000 1.150 219 P CA 1.573 64.722 63.100 0.081 0.000 0.814 219 P CB 0.254 31.990 31.700 0.060 0.000 0.787 220 T N -4.834 109.782 114.554 0.104 0.000 2.841 220 T HA 0.361 4.711 4.350 0.000 0.000 0.296 220 T C 0.801 175.593 174.700 0.153 0.000 1.166 220 T CA -0.850 61.325 62.100 0.125 0.000 1.007 220 T CB 0.908 69.828 68.868 0.086 0.000 1.253 220 T HN -0.316 nan 8.240 nan 0.000 0.511 221 L N 1.026 122.361 121.223 0.185 0.000 1.990 221 L HA -0.028 4.312 4.340 0.000 0.000 0.213 221 L C 2.259 179.244 176.870 0.192 0.000 1.072 221 L CA 1.946 56.900 54.840 0.191 0.000 0.755 221 L CB -1.399 40.773 42.059 0.188 0.000 0.889 221 L HN 0.784 nan 8.230 nan 0.000 0.432 222 D N -0.625 119.863 120.400 0.147 0.000 2.117 222 D HA -0.173 4.467 4.640 0.000 0.000 0.197 222 D C 2.213 178.626 176.300 0.187 0.000 0.987 222 D CA 1.044 55.132 54.000 0.146 0.000 0.829 222 D CB 0.057 40.909 40.800 0.086 0.000 0.961 222 D HN 0.430 nan 8.370 nan 0.000 0.460 223 E N -0.421 119.866 120.200 0.145 0.000 2.150 223 E HA -0.098 4.252 4.350 0.000 0.000 0.193 223 E C 1.870 178.554 176.600 0.140 0.000 0.985 223 E CA 1.099 57.578 56.400 0.131 0.000 0.814 223 E CB 0.097 29.857 29.700 0.099 0.000 0.752 223 E HN 0.249 nan 8.360 nan 0.000 0.466 224 T N 0.622 115.265 114.554 0.149 0.000 2.809 224 T HA -0.098 4.252 4.350 0.000 0.000 0.260 224 T C 1.509 176.294 174.700 0.141 0.000 1.039 224 T CA 0.629 62.796 62.100 0.112 0.000 1.141 224 T CB -0.376 68.548 68.868 0.094 0.000 0.869 224 T HN 0.158 nan 8.240 nan 0.000 0.437 225 F N 2.212 122.219 119.950 0.094 0.000 2.095 225 F HA -0.017 4.510 4.527 0.000 0.000 0.298 225 F C 2.437 178.331 175.800 0.157 0.000 1.104 225 F CA 1.472 59.563 58.000 0.151 0.000 1.232 225 F CB -0.706 38.389 39.000 0.159 0.000 0.987 225 F HN 0.192 nan 8.300 nan 0.000 0.475 226 G N 0.520 109.552 108.800 0.387 0.000 2.442 226 G HA2 -0.310 3.651 3.960 0.000 0.000 0.219 226 G HA3 -0.310 3.651 3.960 0.000 0.000 0.219 226 G C 1.557 176.545 174.900 0.148 0.000 1.141 226 G CA 1.035 46.300 45.100 0.275 0.000 0.763 226 G HN 0.455 nan 8.290 nan 0.000 0.554 227 L N 0.682 121.967 121.223 0.103 0.000 1.994 227 L HA 0.028 4.368 4.340 0.000 0.000 0.208 227 L C 2.672 179.511 176.870 -0.052 0.000 1.071 227 L CA 1.541 56.419 54.840 0.064 0.000 0.745 227 L CB -0.475 41.606 42.059 0.036 0.000 0.892 227 L HN 0.259 nan 8.230 nan 0.000 0.431 228 I N -0.248 120.227 120.570 -0.158 0.000 2.179 228 I HA -0.275 3.895 4.170 0.000 0.000 0.242 228 I C 2.231 178.146 176.117 -0.336 0.000 1.088 228 I CA 1.660 62.756 61.300 -0.341 0.000 1.357 228 I CB -0.521 37.195 38.000 -0.473 0.000 1.051 228 I HN 0.384 nan 8.210 nan 0.000 0.409 229 D N 0.499 120.792 120.400 -0.178 0.000 2.149 229 D HA -0.167 4.473 4.640 0.000 0.000 0.198 229 D C 2.081 178.433 176.300 0.087 0.000 0.990 229 D CA 1.547 55.593 54.000 0.076 0.000 0.839 229 D CB 0.046 40.992 40.800 0.243 0.000 0.948 229 D HN 0.181 nan 8.370 nan 0.000 0.460 230 T N -0.409 114.201 114.554 0.094 0.000 2.708 230 T HA -0.088 4.262 4.350 0.000 0.000 0.266 230 T C 1.933 176.736 174.700 0.173 0.000 1.037 230 T CA 1.664 63.858 62.100 0.158 0.000 1.146 230 T CB -0.521 68.485 68.868 0.230 0.000 0.865 230 T HN 0.249 nan 8.240 nan 0.000 0.435 231 A N 1.442 124.315 122.820 0.089 0.000 1.902 231 A HA -0.129 4.191 4.320 0.000 0.000 0.217 231 A C 2.192 179.761 177.584 -0.026 0.000 1.181 231 A CA 2.048 54.087 52.037 0.003 0.000 0.623 231 A CB -0.617 18.167 19.000 -0.361 0.000 0.818 231 A HN 0.489 nan 8.150 nan 0.000 0.443 232 E N 0.180 120.308 120.200 -0.120 0.000 2.150 232 E HA -0.198 4.152 4.350 0.000 0.000 0.193 232 E C 1.898 178.514 176.600 0.027 0.000 0.985 232 E CA 1.748 58.079 56.400 -0.115 0.000 0.814 232 E CB -0.150 29.376 29.700 -0.289 0.000 0.752 232 E HN 0.455 nan 8.360 nan 0.000 0.466 233 K N -0.001 120.444 120.400 0.075 0.000 2.057 233 K HA -0.012 4.308 4.320 0.000 0.000 0.206 233 K C 2.212 178.852 176.600 0.066 0.000 1.050 233 K CA 1.620 57.962 56.287 0.092 0.000 0.935 233 K CB -0.904 31.660 32.500 0.106 0.000 0.715 233 K HN 0.098 nan 8.250 nan 0.000 0.439 234 S N -0.363 115.388 115.700 0.084 0.000 2.356 234 S HA -0.093 4.377 4.470 0.000 0.000 0.223 234 S C 1.998 176.615 174.600 0.030 0.000 1.032 234 S CA 1.400 59.646 58.200 0.077 0.000 1.005 234 S CB -0.644 62.651 63.200 0.157 0.000 0.867 234 S HN 0.448 nan 8.310 nan 0.000 0.449 235 A N 1.075 123.920 122.820 0.041 0.000 1.908 235 A HA -0.211 4.109 4.320 0.000 0.000 0.218 235 A C 2.199 179.772 177.584 -0.018 0.000 1.181 235 A CA 2.012 54.059 52.037 0.017 0.000 0.627 235 A CB -1.044 17.985 19.000 0.048 0.000 0.818 235 A HN 0.774 nan 8.150 nan 0.000 0.445 236 Q N -0.289 119.515 119.800 0.007 0.000 2.084 236 Q HA -0.133 4.207 4.340 0.000 0.000 0.202 236 Q C 1.944 177.923 176.000 -0.034 0.000 0.978 236 Q CA 1.988 57.794 55.803 0.006 0.000 0.844 236 Q CB -0.229 28.535 28.738 0.043 0.000 0.898 236 Q HN 0.399 nan 8.270 nan 0.000 0.426 237 V N 1.198 121.089 119.914 -0.039 0.000 2.343 237 V HA -0.285 3.835 4.120 0.000 0.000 0.247 237 V C 2.373 178.371 176.094 -0.160 0.000 1.051 237 V CA 1.592 63.852 62.300 -0.066 0.000 1.036 237 V CB -0.505 31.294 31.823 -0.039 0.000 0.654 237 V HN 0.397 nan 8.190 nan 0.000 0.451 238 L N -0.641 120.437 121.223 -0.241 0.000 2.046 238 L HA -0.157 4.183 4.340 0.000 0.000 0.208 238 L C 2.489 178.941 176.870 -0.697 0.000 1.077 238 L CA 1.110 55.606 54.840 -0.574 0.000 0.747 238 L CB -0.734 40.976 42.059 -0.582 0.000 0.896 238 L HN 0.187 nan 8.230 nan 0.000 0.432 239 V N 0.079 119.801 119.914 -0.320 0.000 2.332 239 V HA -0.323 3.797 4.120 0.000 0.000 0.248 239 V C 2.514 178.555 176.094 -0.088 0.000 1.055 239 V CA 1.886 64.105 62.300 -0.135 0.000 1.038 239 V CB -0.514 31.296 31.823 -0.023 0.000 0.651 239 V HN 0.432 nan 8.190 nan 0.000 0.450 240 K N -0.531 119.813 120.400 -0.093 0.000 2.025 240 K HA -0.119 4.201 4.320 0.000 0.000 0.207 240 K C 2.065 178.638 176.600 -0.045 0.000 1.049 240 K CA 1.369 57.628 56.287 -0.046 0.000 0.933 240 K CB -0.437 32.041 32.500 -0.037 0.000 0.714 240 K HN 0.308 nan 8.250 nan 0.000 0.438 241 V N 0.993 120.840 119.914 -0.111 0.000 2.233 241 V HA -0.300 3.820 4.120 0.000 0.000 0.247 241 V C 2.035 178.166 176.094 0.063 0.000 1.050 241 V CA 1.791 64.053 62.300 -0.063 0.000 1.010 241 V CB -0.684 31.059 31.823 -0.133 0.000 0.637 241 V HN 0.329 nan 8.190 nan 0.000 0.444 242 Y N 0.230 120.529 120.300 -0.002 0.000 2.165 242 Y HA -0.255 4.295 4.550 0.000 0.000 0.286 242 Y C 2.850 178.749 175.900 -0.001 0.000 1.155 242 Y CA 1.009 59.106 58.100 -0.005 0.000 1.164 242 Y CB -0.370 38.084 38.460 -0.009 0.000 0.978 242 Y HN 0.224 nan 8.280 nan 0.000 0.513 243 S N -0.000 115.790 115.700 0.150 0.000 2.442 243 S HA -0.151 4.319 4.470 0.000 0.000 0.236 243 S C 1.603 176.238 174.600 0.060 0.000 1.007 243 S CA 1.075 59.325 58.200 0.084 0.000 0.965 243 S CB -0.235 62.996 63.200 0.051 0.000 0.773 243 S HN 0.433 nan 8.310 nan 0.000 0.504 244 M N -0.131 119.505 119.600 0.060 0.000 2.495 244 M HA 0.203 4.683 4.480 0.000 0.000 0.237 244 M C 1.485 177.813 176.300 0.047 0.000 1.131 244 M CA 0.465 55.791 55.300 0.043 0.000 1.032 244 M CB 0.602 33.221 32.600 0.031 0.000 1.513 244 M HN 0.475 nan 8.290 nan 0.000 0.488 245 G N 0.041 108.881 108.800 0.066 0.000 2.260 245 G HA2 0.040 4.000 3.960 0.000 0.000 0.179 245 G HA3 0.040 4.000 3.960 0.000 0.000 0.179 245 G C 0.363 175.304 174.900 0.067 0.000 1.002 245 G CA -0.407 44.725 45.100 0.053 0.000 0.677 245 G HN 0.848 nan 8.290 nan 0.000 0.486 246 G N -0.617 108.254 108.800 0.118 0.000 2.541 246 G HA2 0.262 4.222 3.960 0.000 0.000 0.686 246 G HA3 0.262 4.222 3.960 0.000 0.000 0.686 246 G C -0.094 174.873 174.900 0.112 0.000 1.286 246 G CA -0.151 45.040 45.100 0.151 0.000 0.894 246 G HN 0.953 nan 8.290 nan 0.000 0.575 247 M N 0.563 120.236 119.600 0.121 0.000 2.219 247 M HA 0.258 4.738 4.480 0.000 0.000 0.353 247 M C 1.541 177.872 176.300 0.051 0.000 1.304 247 M CA 0.325 55.672 55.300 0.079 0.000 1.115 247 M CB 1.136 33.788 32.600 0.086 0.000 1.664 247 M HN 0.647 nan 8.290 nan 0.000 0.459 248 K N 1.288 121.711 120.400 0.039 0.000 2.276 248 K HA 0.043 4.363 4.320 0.000 0.000 0.198 248 K C 0.262 176.878 176.600 0.027 0.000 1.052 248 K CA 0.709 57.013 56.287 0.029 0.000 0.984 248 K CB 0.680 33.194 32.500 0.024 0.000 0.836 248 K HN 0.701 nan 8.250 nan 0.000 0.490 249 Q N -0.790 119.027 119.800 0.028 0.000 2.511 249 Q HA 0.354 4.694 4.340 0.000 0.000 0.289 249 Q C -0.873 175.146 176.000 0.030 0.000 1.021 249 Q CA -0.731 55.088 55.803 0.027 0.000 0.785 249 Q CB 2.127 30.878 28.738 0.021 0.000 1.472 249 Q HN -0.023 nan 8.270 nan 0.000 0.411 250 T N -1.028 113.545 114.554 0.031 0.000 2.653 250 T HA 0.522 4.872 4.350 0.000 0.000 0.306 250 T C -1.133 173.587 174.700 0.033 0.000 1.426 250 T CA -0.688 61.433 62.100 0.035 0.000 1.008 250 T CB 0.972 69.869 68.868 0.047 0.000 1.692 250 T HN 0.543 nan 8.240 nan 0.000 0.483 251 I N 3.335 123.928 120.570 0.038 0.000 2.496 251 I HA 0.299 4.469 4.170 0.000 0.000 0.285 251 I C 1.176 177.318 176.117 0.042 0.000 1.080 251 I CA -0.395 60.924 61.300 0.033 0.000 1.404 251 I CB 1.265 39.283 38.000 0.029 0.000 1.403 251 I HN 0.704 nan 8.210 nan 0.000 0.539 252 S N 6.487 122.207 115.700 0.033 0.000 2.632 252 S HA 0.244 4.714 4.470 0.000 0.000 0.267 252 S C 1.142 175.768 174.600 0.044 0.000 1.276 252 S CA -0.616 57.606 58.200 0.038 0.000 0.998 252 S CB 1.649 64.866 63.200 0.028 0.000 0.953 252 S HN 0.761 nan 8.310 nan 0.000 0.547 253 R N 0.448 120.979 120.500 0.051 0.000 2.073 253 R HA -0.150 4.190 4.340 0.000 0.000 0.234 253 R C 2.031 178.353 176.300 0.037 0.000 1.134 253 R CA 1.961 58.097 56.100 0.061 0.000 0.952 253 R CB -0.707 29.631 30.300 0.064 0.000 0.850 253 R HN 0.840 nan 8.270 nan 0.000 0.433 254 E N 0.936 121.153 120.200 0.028 0.000 2.118 254 E HA -0.197 4.153 4.350 0.000 0.000 0.195 254 E C 1.614 178.220 176.600 0.009 0.000 0.992 254 E CA 1.858 58.269 56.400 0.017 0.000 0.804 254 E CB -0.052 29.657 29.700 0.016 0.000 0.741 254 E HN 0.484 nan 8.360 nan 0.000 0.458 255 E N -0.290 119.916 120.200 0.010 0.000 2.047 255 E HA -0.115 4.235 4.350 0.000 0.000 0.191 255 E C 2.230 178.820 176.600 -0.017 0.000 0.987 255 E CA 1.071 57.472 56.400 0.002 0.000 0.799 255 E CB -0.160 29.544 29.700 0.007 0.000 0.752 255 E HN 0.278 nan 8.360 nan 0.000 0.449 256 L N 0.753 121.964 121.223 -0.020 0.000 2.127 256 L HA -0.206 4.134 4.340 0.000 0.000 0.211 256 L C 2.342 179.153 176.870 -0.100 0.000 1.089 256 L CA 0.908 55.702 54.840 -0.077 0.000 0.757 256 L CB -0.318 41.719 42.059 -0.036 0.000 0.899 256 L HN 0.204 nan 8.230 nan 0.000 0.434 257 I N -0.485 120.059 120.570 -0.044 0.000 2.286 257 I HA -0.230 3.940 4.170 0.000 0.000 0.245 257 I C 2.788 178.887 176.117 -0.030 0.000 1.104 257 I CA 1.006 62.284 61.300 -0.037 0.000 1.397 257 I CB -0.464 37.532 38.000 -0.005 0.000 1.072 257 I HN 0.175 nan 8.210 nan 0.000 0.417 258 A N 0.917 123.728 122.820 -0.016 0.000 1.902 258 A HA -0.219 4.101 4.320 0.000 0.000 0.217 258 A C 2.264 179.856 177.584 0.012 0.000 1.181 258 A CA 1.504 53.539 52.037 -0.004 0.000 0.623 258 A CB -0.797 18.203 19.000 0.001 0.000 0.818 258 A HN 0.375 nan 8.150 nan 0.000 0.443 259 L N 0.240 121.466 121.223 0.007 0.000 2.012 259 L HA -0.066 4.274 4.340 0.000 0.000 0.210 259 L C 2.420 179.335 176.870 0.075 0.000 1.073 259 L CA 2.471 57.344 54.840 0.056 0.000 0.748 259 L CB -1.168 40.858 42.059 -0.056 0.000 0.891 259 L HN 0.308 nan 8.230 nan 0.000 0.431 260 G N -0.714 108.057 108.800 -0.048 0.000 2.440 260 G HA2 -0.300 3.660 3.960 0.000 0.000 0.218 260 G HA3 -0.300 3.660 3.960 0.000 0.000 0.218 260 G C 1.660 176.568 174.900 0.014 0.000 1.154 260 G CA 1.078 46.145 45.100 -0.056 0.000 0.767 260 G HN 0.472 nan 8.290 nan 0.000 0.552 261 K N -0.025 120.377 120.400 0.005 0.000 2.057 261 K HA -0.027 4.293 4.320 0.000 0.000 0.206 261 K C 2.521 179.109 176.600 -0.020 0.000 1.050 261 K CA 1.022 57.306 56.287 -0.005 0.000 0.935 261 K CB -0.110 32.381 32.500 -0.015 0.000 0.715 261 K HN 0.152 nan 8.250 nan 0.000 0.439 262 R N 1.062 121.551 120.500 -0.019 0.000 2.127 262 R HA -0.117 4.223 4.340 0.000 0.000 0.238 262 R C 0.927 177.022 176.300 -0.342 0.000 1.134 262 R CA 1.587 57.588 56.100 -0.164 0.000 0.975 262 R CB -0.398 29.811 30.300 -0.153 0.000 0.865 262 R HN 0.119 nan 8.270 nan 0.000 0.447 263 F N -0.021 119.893 119.950 -0.061 0.000 2.639 263 F HA 0.395 4.922 4.527 0.000 0.000 0.300 263 F C 1.110 176.880 175.800 -0.049 0.000 1.109 263 F CA 0.059 58.026 58.000 -0.056 0.000 1.335 263 F CB 0.484 39.442 39.000 -0.071 0.000 1.014 263 F HN 0.250 nan 8.300 nan 0.000 0.537 264 G N 1.731 110.560 108.800 0.049 0.000 2.371 264 G HA2 -0.160 3.800 3.960 0.000 0.000 0.299 264 G HA3 -0.160 3.800 3.960 0.000 0.000 0.299 264 G C -0.544 174.380 174.900 0.040 0.000 1.014 264 G CA 0.488 45.605 45.100 0.027 0.000 1.097 264 G HN 0.357 nan 8.290 nan 0.000 0.512 265 V N -0.032 119.902 119.914 0.033 0.000 2.888 265 V HA 0.857 4.977 4.120 0.000 0.000 0.309 265 V C 0.188 176.275 176.094 -0.011 0.000 1.114 265 V CA 0.068 62.375 62.300 0.012 0.000 0.940 265 V CB 2.513 34.334 31.823 -0.003 0.000 1.021 265 V HN 1.060 nan 8.190 nan 0.000 0.426 266 T N 6.522 121.078 114.554 0.002 0.000 2.753 266 T HA 0.628 4.978 4.350 0.000 0.000 0.297 266 T C -2.631 172.085 174.700 0.027 0.000 0.981 266 T CA -1.554 60.551 62.100 0.010 0.000 0.956 266 T CB 1.171 70.055 68.868 0.027 0.000 0.936 266 T HN 0.524 nan 8.240 nan 0.000 0.463 267 P HA 0.199 nan 4.420 nan 0.000 0.271 267 P C -0.236 177.230 177.300 0.276 0.000 1.216 267 P CA -0.813 62.323 63.100 0.061 0.000 0.776 267 P CB 0.354 31.950 31.700 -0.175 0.000 0.881 268 L N 3.109 124.630 121.223 0.497 0.000 2.737 268 L HA -0.016 4.324 4.340 0.000 0.000 0.275 268 L C 1.423 178.476 176.870 0.304 0.000 1.179 268 L CA 0.505 55.557 54.840 0.353 0.000 0.970 268 L CB -0.723 41.531 42.059 0.324 0.000 1.268 268 L HN 0.565 nan 8.230 nan 0.000 0.485 269 A N 3.577 126.508 122.820 0.184 0.000 1.884 269 A HA -0.272 4.048 4.320 0.000 0.000 0.219 269 A C 2.272 179.933 177.584 0.128 0.000 1.197 269 A CA 2.388 54.510 52.037 0.141 0.000 0.637 269 A CB -1.120 17.935 19.000 0.092 0.000 0.827 269 A HN 1.034 nan 8.150 nan 0.000 0.450 270 S N 0.184 115.944 115.700 0.100 0.000 2.387 270 S HA -0.071 4.399 4.470 0.000 0.000 0.230 270 S C 2.046 176.679 174.600 0.055 0.000 1.035 270 S CA 1.705 59.945 58.200 0.067 0.000 1.014 270 S CB -0.785 62.445 63.200 0.049 0.000 0.836 270 S HN 1.067 nan 8.310 nan 0.000 0.466 271 A N 1.588 124.437 122.820 0.048 0.000 1.929 271 A HA 0.271 4.591 4.320 0.000 0.000 0.216 271 A C 2.334 180.012 177.584 0.157 0.000 1.176 271 A CA 1.057 53.072 52.037 -0.037 0.000 0.628 271 A CB -0.700 18.032 19.000 -0.447 0.000 0.816 271 A HN 0.525 nan 8.150 nan 0.000 0.444 272 L N -0.756 120.645 121.223 0.295 0.000 2.056 272 L HA -0.178 4.162 4.340 0.000 0.000 0.207 272 L C 3.107 180.067 176.870 0.150 0.000 1.078 272 L CA 0.980 55.985 54.840 0.275 0.000 0.749 272 L CB -0.544 41.650 42.059 0.224 0.000 0.901 272 L HN 0.450 nan 8.230 nan 0.000 0.433 273 A N 0.206 123.093 122.820 0.111 0.000 1.997 273 A HA -0.168 4.152 4.320 0.000 0.000 0.221 273 A C 1.456 179.077 177.584 0.062 0.000 1.172 273 A CA 1.058 53.139 52.037 0.073 0.000 0.645 273 A CB -0.830 18.205 19.000 0.059 0.000 0.813 273 A HN 0.303 nan 8.150 nan 0.000 0.454 274 L N 0.000 121.261 121.223 0.063 0.000 2.949 274 L HA 0.000 4.340 4.340 0.000 0.000 0.249 274 L CA 0.000 54.869 54.840 0.048 0.000 0.813 274 L CB 0.000 42.081 42.059 0.037 0.000 0.961 274 L HN 0.000 nan 8.230 nan 0.000 0.502