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 2v9e_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQNITQSWFV 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 VYSMGGMWQT DATA SEQUENCE ISREELIALG KRFGVTPLAS ALSL 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 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 1 M CB 0.000 32.575 32.600 -0.042 0.000 1.302 2 Q N 2.197 122.006 119.800 0.014 0.000 2.259 2 Q HA 0.478 4.818 4.340 0.000 0.000 0.249 2 Q C -0.307 175.754 176.000 0.102 0.000 0.914 2 Q CA -0.608 55.227 55.803 0.052 0.000 0.904 2 Q CB 0.868 29.643 28.738 0.060 0.000 1.213 2 Q HN 0.576 nan 8.270 nan 0.000 0.428 3 N N 2.011 120.736 118.700 0.043 0.000 2.441 3 N HA -0.067 4.673 4.740 0.000 0.000 0.251 3 N C 0.319 175.766 175.510 -0.104 0.000 1.242 3 N CA 0.026 53.079 53.050 0.005 0.000 0.898 3 N CB 0.641 39.123 38.487 -0.009 0.000 1.100 3 N HN 0.949 nan 8.380 nan 0.000 0.443 4 I N 1.617 122.012 120.570 -0.292 0.000 2.567 4 I HA -0.280 3.890 4.170 0.000 0.000 0.257 4 I C 1.647 177.295 176.117 -0.782 0.000 1.184 4 I CA 1.383 62.156 61.300 -0.877 0.000 1.451 4 I CB -0.215 37.166 38.000 -1.032 0.000 1.089 4 I HN 0.787 nan 8.210 nan 0.000 0.441 5 T N -1.951 112.359 114.554 -0.406 0.000 2.929 5 T HA -0.170 4.180 4.350 0.000 0.000 0.271 5 T C 1.607 176.143 174.700 -0.274 0.000 1.085 5 T CA 0.804 62.747 62.100 -0.261 0.000 1.125 5 T CB -0.211 68.630 68.868 -0.044 0.000 0.874 5 T HN 0.334 nan 8.240 nan 0.000 0.494 6 Q N 1.862 121.504 119.800 -0.264 0.000 2.360 6 Q HA 0.221 4.561 4.340 0.000 0.000 0.202 6 Q C 1.197 177.041 176.000 -0.260 0.000 0.915 6 Q CA 0.134 55.823 55.803 -0.191 0.000 0.943 6 Q CB 0.103 28.790 28.738 -0.086 0.000 1.064 6 Q HN 0.811 nan 8.270 nan 0.000 0.511 7 S N 0.411 115.778 115.700 -0.555 0.000 2.576 7 S HA 0.014 4.484 4.470 0.000 0.000 0.272 7 S C 1.240 175.474 174.600 -0.610 0.000 1.352 7 S CA -0.637 57.108 58.200 -0.757 0.000 1.021 7 S CB 0.370 62.462 63.200 -1.846 0.000 0.887 7 S HN 0.553 nan 8.310 nan 0.000 0.542 8 W N 2.386 123.462 121.300 -0.374 0.000 2.363 8 W HA -0.168 4.492 4.660 0.000 0.000 0.296 8 W C 1.351 177.777 176.519 -0.155 0.000 1.212 8 W CA 1.073 58.318 57.345 -0.168 0.000 1.260 8 W CB -1.207 28.252 29.460 -0.003 0.000 1.131 8 W HN 0.822 nan 8.180 nan 0.000 0.530 9 F N 0.637 119.960 119.950 -1.045 0.000 2.234 9 F HA 0.067 4.594 4.527 0.000 0.000 0.296 9 F C 2.232 177.760 175.800 -0.453 0.000 1.089 9 F CA 0.810 58.197 58.000 -1.022 0.000 1.343 9 F CB -1.629 36.482 39.000 -1.482 0.000 1.040 9 F HN -0.255 nan 8.300 nan 0.000 0.498 10 V N 0.774 120.282 119.914 -0.677 0.000 2.307 10 V HA -0.226 3.894 4.120 0.000 0.000 0.245 10 V C 2.640 178.611 176.094 -0.206 0.000 1.045 10 V CA 1.843 63.933 62.300 -0.350 0.000 1.024 10 V CB -0.762 30.778 31.823 -0.472 0.000 0.651 10 V HN 0.345 nan 8.190 nan 0.000 0.449 11 Q N 0.314 119.976 119.800 -0.229 0.000 2.124 11 Q HA -0.151 4.189 4.340 0.000 0.000 0.202 11 Q C 2.404 178.382 176.000 -0.038 0.000 0.977 11 Q CA 1.941 57.681 55.803 -0.105 0.000 0.850 11 Q CB -0.874 27.815 28.738 -0.080 0.000 0.901 11 Q HN 0.690 nan 8.270 nan 0.000 0.429 12 G N 0.529 109.335 108.800 0.009 0.000 2.418 12 G HA2 -0.217 3.743 3.960 0.000 0.000 0.217 12 G HA3 -0.217 3.743 3.960 0.000 0.000 0.217 12 G C 1.457 176.377 174.900 0.034 0.000 1.158 12 G CA 0.659 45.806 45.100 0.079 0.000 0.771 12 G HN 0.173 nan 8.290 nan 0.000 0.545 13 M N 0.316 119.922 119.600 0.009 0.000 2.117 13 M HA 0.065 4.545 4.480 0.000 0.000 0.262 13 M C 2.645 178.907 176.300 -0.064 0.000 1.065 13 M CA 0.935 56.227 55.300 -0.014 0.000 1.114 13 M CB -0.901 31.700 32.600 0.001 0.000 1.361 13 M HN 0.238 nan 8.290 nan 0.000 0.408 14 I N -0.100 120.438 120.570 -0.054 0.000 2.179 14 I HA -0.332 3.838 4.170 0.000 0.000 0.242 14 I C 2.633 178.712 176.117 -0.063 0.000 1.088 14 I CA 1.334 62.599 61.300 -0.060 0.000 1.357 14 I CB -0.488 37.485 38.000 -0.044 0.000 1.051 14 I HN 0.327 nan 8.210 nan 0.000 0.409 15 K N 1.154 121.519 120.400 -0.058 0.000 2.026 15 K HA -0.191 4.129 4.320 0.000 0.000 0.208 15 K C 2.226 178.754 176.600 -0.120 0.000 1.048 15 K CA 1.579 57.818 56.287 -0.080 0.000 0.929 15 K CB -0.118 32.336 32.500 -0.076 0.000 0.713 15 K HN 0.299 nan 8.250 nan 0.000 0.439 16 A N 0.715 123.478 122.820 -0.095 0.000 1.873 16 A HA -0.153 4.167 4.320 0.000 0.000 0.215 16 A C 2.203 179.793 177.584 0.009 0.000 1.186 16 A CA 2.310 54.312 52.037 -0.058 0.000 0.616 16 A CB -1.175 17.869 19.000 0.072 0.000 0.823 16 A HN 0.634 nan 8.150 nan 0.000 0.442 17 T N -3.070 111.389 114.554 -0.157 0.000 2.821 17 T HA -0.129 4.221 4.350 0.000 0.000 0.267 17 T C 1.809 176.530 174.700 0.034 0.000 1.046 17 T CA 2.056 63.938 62.100 -0.364 0.000 1.139 17 T CB -1.025 67.396 68.868 -0.745 0.000 0.871 17 T HN 0.319 nan 8.240 nan 0.000 0.454 18 T N 1.978 116.550 114.554 0.030 0.000 2.777 18 T HA -0.082 4.268 4.350 0.000 0.000 0.266 18 T C 1.720 176.513 174.700 0.155 0.000 1.040 18 T CA 1.454 63.633 62.100 0.132 0.000 1.141 18 T CB -0.592 68.308 68.868 0.054 0.000 0.868 18 T HN 0.396 nan 8.240 nan 0.000 0.444 19 D N 1.422 121.838 120.400 0.026 0.000 2.117 19 D HA -0.021 4.619 4.640 0.000 0.000 0.197 19 D C 2.342 178.689 176.300 0.079 0.000 0.987 19 D CA 1.265 55.238 54.000 -0.045 0.000 0.829 19 D CB -0.485 40.088 40.800 -0.379 0.000 0.961 19 D HN 0.403 nan 8.370 nan 0.000 0.460 20 A N 0.958 123.969 122.820 0.317 0.000 1.930 20 A HA -0.161 4.159 4.320 0.000 0.000 0.217 20 A C 2.146 179.837 177.584 0.178 0.000 1.175 20 A CA 1.222 53.449 52.037 0.317 0.000 0.627 20 A CB -1.198 18.226 19.000 0.706 0.000 0.815 20 A HN 0.515 nan 8.150 nan 0.000 0.443 21 W N 0.813 122.221 121.300 0.180 0.000 2.335 21 W HA -0.200 4.460 4.660 0.000 0.000 0.311 21 W C 1.451 177.967 176.519 -0.005 0.000 1.213 21 W CA 1.771 59.186 57.345 0.118 0.000 1.274 21 W CB -0.407 29.143 29.460 0.150 0.000 1.148 21 W HN 0.295 nan 8.180 nan 0.000 0.498 22 L N 1.134 122.200 121.223 -0.262 0.000 2.201 22 L HA -0.201 4.139 4.340 0.000 0.000 0.212 22 L C 2.552 179.153 176.870 -0.448 0.000 1.105 22 L CA 1.028 55.627 54.840 -0.401 0.000 0.775 22 L CB -0.768 41.203 42.059 -0.146 0.000 0.913 22 L HN -0.194 nan 8.230 nan 0.000 0.440 23 K N 0.304 120.386 120.400 -0.530 0.000 2.365 23 K HA 0.021 4.341 4.320 0.000 0.000 0.199 23 K C 1.383 177.623 176.600 -0.601 0.000 1.045 23 K CA 0.916 56.741 56.287 -0.769 0.000 0.962 23 K CB -0.192 31.245 32.500 -1.772 0.000 0.759 23 K HN 0.408 nan 8.250 nan 0.000 0.469 24 G N 0.412 108.922 108.800 -0.483 0.000 2.137 24 G HA2 -0.163 3.797 3.960 0.000 0.000 0.237 24 G HA3 -0.163 3.797 3.960 0.000 0.000 0.237 24 G C 0.268 175.192 174.900 0.041 0.000 1.002 24 G CA 0.143 45.080 45.100 -0.270 0.000 0.702 24 G HN 0.215 nan 8.290 nan 0.000 0.515 25 W N 0.610 121.860 121.300 -0.082 0.000 3.197 25 W HA 0.380 5.040 4.660 0.000 0.000 0.274 25 W C 0.362 176.810 176.519 -0.118 0.000 1.297 25 W CA 0.037 57.343 57.345 -0.064 0.000 1.662 25 W CB 0.215 29.633 29.460 -0.069 0.000 1.106 25 W HN 0.291 nan 8.180 nan 0.000 0.663 26 D N 1.527 121.991 120.400 0.108 0.000 2.849 26 D HA -0.022 4.618 4.640 0.000 0.000 0.314 26 D C 0.254 176.618 176.300 0.107 0.000 1.210 26 D CA 0.047 53.993 54.000 -0.089 0.000 0.756 26 D CB 0.881 41.494 40.800 -0.313 0.000 1.222 26 D HN 0.064 nan 8.370 nan 0.000 0.521 27 E N 1.311 121.576 120.200 0.109 0.000 2.437 27 E HA -0.007 4.343 4.350 0.000 0.000 0.263 27 E C 0.840 177.443 176.600 0.004 0.000 1.030 27 E CA 0.008 56.524 56.400 0.193 0.000 0.934 27 E CB 1.840 31.625 29.700 0.142 0.000 0.943 27 E HN 0.321 nan 8.360 nan 0.000 0.444 28 R N 2.199 122.692 120.500 -0.011 0.000 3.869 28 R HA -0.278 4.062 4.340 0.000 0.000 0.424 28 R C 0.134 175.916 176.300 -0.864 0.000 0.241 28 R CA 2.126 57.930 56.100 -0.494 0.000 1.351 28 R CB -1.317 28.822 30.300 -0.269 0.000 0.979 28 R HN 0.752 nan 8.270 nan 0.000 0.572 29 N N 0.373 118.670 118.700 -0.673 0.000 2.321 29 N HA 0.197 4.937 4.740 0.000 0.000 0.242 29 N C -0.444 174.864 175.510 -0.336 0.000 1.141 29 N CA 0.835 53.596 53.050 -0.482 0.000 0.864 29 N CB 1.365 39.641 38.487 -0.351 0.000 1.100 29 N HN 0.502 nan 8.380 nan 0.000 0.510 30 G N 0.115 108.657 108.800 -0.430 0.000 2.915 30 G HA2 0.526 4.486 3.960 0.000 0.000 0.298 30 G HA3 0.526 4.486 3.960 0.000 0.000 0.298 30 G C 0.268 174.508 174.900 -1.099 0.000 0.837 30 G CA -0.151 44.528 45.100 -0.701 0.000 1.752 30 G HN 0.282 nan 8.290 nan 0.000 0.526 31 G N 0.985 109.335 108.800 -0.749 0.000 2.358 31 G HA2 0.471 4.431 3.960 0.000 0.000 0.303 31 G HA3 0.471 4.431 3.960 0.000 0.000 0.303 31 G C -1.368 173.377 174.900 -0.258 0.000 1.537 31 G CA -0.867 43.739 45.100 -0.823 0.000 0.928 31 G HN 1.002 nan 8.290 nan 0.000 0.656 32 N N -1.275 117.498 118.700 0.121 0.000 2.745 32 N HA 0.721 5.461 4.740 0.000 0.000 0.256 32 N C -1.655 174.069 175.510 0.356 0.000 1.268 32 N CA -0.930 52.308 53.050 0.313 0.000 0.887 32 N CB 2.446 41.021 38.487 0.147 0.000 1.575 32 N HN 0.943 nan 8.380 nan 0.000 0.496 33 L N 0.288 121.627 121.223 0.193 0.000 2.493 33 L HA 0.846 5.186 4.340 0.000 0.000 0.265 33 L C -1.360 175.575 176.870 0.109 0.000 0.954 33 L CA 0.031 55.001 54.840 0.217 0.000 0.844 33 L CB 2.162 44.303 42.059 0.136 0.000 1.302 33 L HN 0.956 nan 8.230 nan 0.000 0.405 34 T N 2.533 117.260 114.554 0.288 0.000 2.916 34 T HA 0.732 5.082 4.350 0.000 0.000 0.298 34 T C -1.315 173.692 174.700 0.511 0.000 1.031 34 T CA -0.622 61.694 62.100 0.361 0.000 0.993 34 T CB 1.581 70.705 68.868 0.427 0.000 1.045 34 T HN 0.728 nan 8.240 nan 0.000 0.454 35 L N 1.927 123.395 121.223 0.408 0.000 2.406 35 L HA 0.659 4.999 4.340 0.000 0.000 0.272 35 L C -0.133 176.834 176.870 0.162 0.000 0.980 35 L CA -0.856 54.176 54.840 0.319 0.000 0.831 35 L CB 1.912 44.097 42.059 0.210 0.000 1.253 35 L HN 0.897 nan 8.230 nan 0.000 0.406 36 R N 4.834 125.329 120.500 -0.007 0.000 2.347 36 R HA 0.603 4.943 4.340 0.000 0.000 0.304 36 R C -1.249 174.856 176.300 -0.326 0.000 1.072 36 R CA -0.277 55.479 56.100 -0.574 0.000 0.980 36 R CB 0.427 30.358 30.300 -0.614 0.000 0.986 36 R HN 0.816 nan 8.270 nan 0.000 0.448 37 L N 2.600 123.560 121.223 -0.438 0.000 2.332 37 L HA 0.434 4.774 4.340 0.000 0.000 0.269 37 L C -0.239 176.491 176.870 -0.233 0.000 1.016 37 L CA -1.160 53.510 54.840 -0.283 0.000 0.809 37 L CB 1.649 43.440 42.059 -0.448 0.000 1.280 37 L HN 0.590 nan 8.230 nan 0.000 0.447 38 D N -0.358 119.981 120.400 -0.102 0.000 2.229 38 D HA 0.100 4.740 4.640 0.000 0.000 0.249 38 D C 0.319 176.588 176.300 -0.053 0.000 1.027 38 D CA -0.348 53.612 54.000 -0.066 0.000 0.923 38 D CB 1.608 42.410 40.800 0.003 0.000 1.174 38 D HN 0.443 nan 8.370 nan 0.000 0.443 39 D N 0.901 121.278 120.400 -0.037 0.000 2.263 39 D HA -0.120 4.520 4.640 0.000 0.000 0.208 39 D C 1.544 177.874 176.300 0.051 0.000 0.971 39 D CA 0.572 54.572 54.000 0.001 0.000 0.867 39 D CB 0.336 41.139 40.800 0.005 0.000 0.929 39 D HN 0.409 nan 8.370 nan 0.000 0.492 40 A N 1.123 123.974 122.820 0.052 0.000 2.015 40 A HA -0.159 4.161 4.320 0.000 0.000 0.219 40 A C 1.801 179.475 177.584 0.151 0.000 1.163 40 A CA 1.147 53.233 52.037 0.082 0.000 0.646 40 A CB -0.062 18.978 19.000 0.066 0.000 0.806 40 A HN 0.043 nan 8.150 nan 0.000 0.448 41 D N 0.200 120.703 120.400 0.172 0.000 2.144 41 D HA -0.117 4.523 4.640 0.000 0.000 0.200 41 D C 1.840 178.353 176.300 0.354 0.000 0.978 41 D CA 1.803 55.983 54.000 0.301 0.000 0.833 41 D CB -0.217 40.681 40.800 0.164 0.000 0.961 41 D HN 0.763 nan 8.370 nan 0.000 0.470 42 I N -2.489 118.218 120.570 0.227 0.000 3.708 42 I HA 0.284 4.454 4.170 0.000 0.000 0.302 42 I C 2.226 178.634 176.117 0.484 0.000 1.255 42 I CA 0.036 61.602 61.300 0.442 0.000 1.362 42 I CB -0.003 38.176 38.000 0.299 0.000 1.100 42 I HN -0.227 nan 8.210 nan 0.000 0.434 43 A N 2.691 125.678 122.820 0.278 0.000 1.927 43 A HA -0.104 4.216 4.320 0.000 0.000 0.220 43 A C 0.235 177.851 177.584 0.054 0.000 1.185 43 A CA 2.107 54.247 52.037 0.172 0.000 0.639 43 A CB -2.130 16.916 19.000 0.077 0.000 0.820 43 A HN 0.427 nan 8.150 nan 0.000 0.451 44 P HA -0.095 nan 4.420 nan 0.000 0.225 44 P C 0.120 177.130 177.300 -0.485 0.000 1.148 44 P CA 0.971 63.870 63.100 -0.335 0.000 0.779 44 P CB -0.146 31.221 31.700 -0.555 0.000 0.780 45 Y N -3.095 117.146 120.300 -0.097 0.000 2.636 45 Y HA 0.129 4.679 4.550 0.000 0.000 0.260 45 Y C 2.334 177.780 175.900 -0.756 0.000 1.177 45 Y CA -0.385 57.504 58.100 -0.352 0.000 1.209 45 Y CB -0.747 37.504 38.460 -0.348 0.000 1.166 45 Y HN 0.116 nan 8.280 nan 0.000 0.531 46 H N 1.154 119.978 119.070 -0.410 0.000 2.362 46 H HA -0.221 4.335 4.556 0.000 0.000 0.294 46 H C 0.777 175.950 175.328 -0.259 0.000 1.113 46 H CA 2.209 58.093 56.048 -0.272 0.000 1.253 46 H CB 0.201 29.950 29.762 -0.022 0.000 1.363 46 H HN 0.355 nan 8.280 nan 0.000 0.494 47 D N 0.328 120.601 120.400 -0.211 0.000 2.265 47 D HA -0.120 4.520 4.640 0.000 0.000 0.208 47 D C 1.568 177.776 176.300 -0.153 0.000 0.977 47 D CA 0.623 54.528 54.000 -0.158 0.000 0.871 47 D CB -0.335 40.434 40.800 -0.052 0.000 0.925 47 D HN 0.484 nan 8.370 nan 0.000 0.485 48 N N -0.049 118.488 118.700 -0.271 0.000 2.412 48 N HA -0.052 4.688 4.740 0.000 0.000 0.184 48 N C -0.253 175.363 175.510 0.177 0.000 1.101 48 N CA 0.139 53.142 53.050 -0.077 0.000 0.881 48 N CB 0.202 38.593 38.487 -0.160 0.000 0.969 48 N HN 0.084 nan 8.380 nan 0.000 0.459 49 F N 2.076 122.087 119.950 0.102 0.000 2.384 49 F HA 0.184 4.711 4.527 0.000 0.000 0.359 49 F C 1.210 177.063 175.800 0.088 0.000 1.143 49 F CA -1.631 56.440 58.000 0.119 0.000 1.216 49 F CB -1.214 37.820 39.000 0.057 0.000 1.512 49 F HN 0.035 nan 8.300 nan 0.000 0.573 50 H N 3.492 122.722 119.070 0.267 0.000 3.183 50 H HA -0.120 4.436 4.556 0.000 0.000 0.326 50 H C 0.512 175.903 175.328 0.106 0.000 1.045 50 H CA 0.619 56.757 56.048 0.151 0.000 1.306 50 H CB 1.018 30.860 29.762 0.133 0.000 1.196 50 H HN 0.600 nan 8.280 nan 0.000 0.601 51 Q N 2.871 122.385 119.800 -0.477 0.000 2.282 51 Q HA 0.008 4.348 4.340 0.000 0.000 0.206 51 Q C 0.196 175.749 176.000 -0.745 0.000 0.878 51 Q CA 0.317 55.819 55.803 -0.502 0.000 0.944 51 Q CB 0.824 29.498 28.738 -0.108 0.000 1.100 51 Q HN 0.589 nan 8.270 nan 0.000 0.509 52 Q N 2.040 120.955 119.800 -1.476 0.000 2.616 52 Q HA 0.269 4.609 4.340 0.000 0.000 0.250 52 Q C -2.533 173.345 176.000 -0.205 0.000 0.991 52 Q CA -1.918 53.625 55.803 -0.433 0.000 0.707 52 Q CB 1.829 30.508 28.738 -0.098 0.000 1.247 52 Q HN -0.048 nan 8.270 nan 0.000 0.491 53 P HA 0.158 nan 4.420 nan 0.000 0.277 53 P C -0.841 176.590 177.300 0.219 0.000 1.276 53 P CA -0.343 62.845 63.100 0.147 0.000 0.788 53 P CB 0.995 32.796 31.700 0.169 0.000 1.114 54 R N -0.618 120.023 120.500 0.236 0.000 2.349 54 R HA 0.396 4.736 4.340 0.000 0.000 0.299 54 R C -0.573 175.844 176.300 0.196 0.000 1.027 54 R CA -0.366 55.844 56.100 0.184 0.000 0.958 54 R CB 0.361 30.738 30.300 0.129 0.000 1.047 54 R HN 0.517 nan 8.270 nan 0.000 0.468 55 Y N 3.375 123.667 120.300 -0.012 0.000 2.364 55 Y HA 0.518 5.068 4.550 0.000 0.000 0.340 55 Y C -0.940 174.805 175.900 -0.258 0.000 0.975 55 Y CA -0.867 57.126 58.100 -0.178 0.000 1.089 55 Y CB 1.057 39.409 38.460 -0.180 0.000 1.192 55 Y HN 0.440 nan 8.280 nan 0.000 0.454 56 I N 8.319 128.240 120.570 -1.081 0.000 2.498 56 I HA 0.395 4.565 4.170 0.000 0.000 0.290 56 I C -2.557 172.815 176.117 -1.241 0.000 1.032 56 I CA -2.430 58.308 61.300 -0.935 0.000 1.073 56 I CB 2.188 39.740 38.000 -0.747 0.000 1.251 56 I HN 0.485 nan 8.210 nan 0.000 0.426 57 P HA 0.214 nan 4.420 nan 0.000 0.271 57 P C -0.563 176.566 177.300 -0.285 0.000 1.218 57 P CA -0.200 62.666 63.100 -0.391 0.000 0.780 57 P CB 0.614 32.245 31.700 -0.115 0.000 0.901 58 L N 1.346 122.488 121.223 -0.134 0.000 2.453 58 L HA 0.096 4.436 4.340 0.000 0.000 0.261 58 L C 1.909 178.781 176.870 0.003 0.000 1.179 58 L CA 0.090 54.937 54.840 0.012 0.000 0.813 58 L CB 0.418 42.543 42.059 0.110 0.000 1.110 58 L HN 0.462 nan 8.230 nan 0.000 0.466 59 S N 0.446 116.156 115.700 0.016 0.000 2.399 59 S HA -0.143 4.327 4.470 0.000 0.000 0.231 59 S C 0.386 174.995 174.600 0.014 0.000 1.022 59 S CA 0.711 58.915 58.200 0.006 0.000 0.983 59 S CB -0.295 62.907 63.200 0.003 0.000 0.803 59 S HN 0.727 nan 8.310 nan 0.000 0.480 60 Q N -0.396 119.423 119.800 0.032 0.000 2.482 60 Q HA 0.613 4.953 4.340 0.000 0.000 0.286 60 Q C -3.571 172.460 176.000 0.053 0.000 1.007 60 Q CA -2.568 53.256 55.803 0.034 0.000 0.801 60 Q CB 0.926 29.681 28.738 0.028 0.000 1.455 60 Q HN -0.053 nan 8.270 nan 0.000 0.398 61 P HA 0.087 nan 4.420 nan 0.000 0.268 61 P C -0.929 176.411 177.300 0.066 0.000 1.204 61 P CA 0.383 63.517 63.100 0.057 0.000 0.768 61 P CB 0.314 32.041 31.700 0.045 0.000 0.842 62 M N 5.063 124.711 119.600 0.080 0.000 2.693 62 M HA 0.204 4.684 4.480 0.000 0.000 0.224 62 M C -1.755 174.584 176.300 0.065 0.000 1.149 62 M CA -1.468 53.880 55.300 0.079 0.000 0.622 62 M CB 1.969 34.634 32.600 0.108 0.000 1.443 62 M HN 0.193 nan 8.290 nan 0.000 0.431 63 P HA -0.152 nan 4.420 nan 0.000 0.220 63 P C 1.380 178.703 177.300 0.039 0.000 1.148 63 P CA 0.916 64.044 63.100 0.047 0.000 0.803 63 P CB 0.332 32.055 31.700 0.039 0.000 0.782 64 L N -0.713 120.533 121.223 0.037 0.000 2.265 64 L HA -0.051 4.289 4.340 0.000 0.000 0.215 64 L C 2.009 178.893 176.870 0.025 0.000 1.117 64 L CA 1.585 56.444 54.840 0.031 0.000 0.782 64 L CB -0.976 41.104 42.059 0.035 0.000 0.914 64 L HN -0.135 nan 8.230 nan 0.000 0.441 65 L N -0.235 121.005 121.223 0.027 0.000 2.628 65 L HA 0.312 4.652 4.340 0.000 0.000 0.229 65 L C 1.126 178.014 176.870 0.029 0.000 1.137 65 L CA -0.191 54.659 54.840 0.015 0.000 0.909 65 L CB -0.710 41.334 42.059 -0.024 0.000 1.137 65 L HN 0.191 nan 8.230 nan 0.000 0.470 66 A N 0.893 123.737 122.820 0.039 0.000 2.584 66 A HA -0.053 4.267 4.320 0.000 0.000 0.239 66 A C 0.997 178.604 177.584 0.039 0.000 1.043 66 A CA 0.334 52.402 52.037 0.052 0.000 0.756 66 A CB -0.171 18.857 19.000 0.047 0.000 0.963 66 A HN 0.665 nan 8.150 nan 0.000 0.511 67 N N -0.136 118.601 118.700 0.062 0.000 2.753 67 N HA -0.140 4.600 4.740 0.000 0.000 0.251 67 N C -0.248 175.262 175.510 0.000 0.000 1.097 67 N CA 1.753 54.831 53.050 0.047 0.000 0.786 67 N CB -1.774 36.733 38.487 0.032 0.000 1.137 67 N HN 0.754 nan 8.380 nan 0.000 0.566 68 T N 2.355 116.901 114.554 -0.014 0.000 2.744 68 T HA 0.395 4.745 4.350 0.000 0.000 0.291 68 T C -2.233 172.377 174.700 -0.150 0.000 0.957 68 T CA -0.976 61.040 62.100 -0.139 0.000 1.002 68 T CB 2.405 71.151 68.868 -0.204 0.000 0.919 68 T HN 0.015 nan 8.240 nan 0.000 0.468 69 P HA 0.575 nan 4.420 nan 0.000 0.286 69 P C -1.215 175.822 177.300 -0.438 0.000 1.261 69 P CA -0.612 62.359 63.100 -0.214 0.000 0.821 69 P CB 0.754 32.320 31.700 -0.223 0.000 1.013 70 F N 0.983 120.835 119.950 -0.165 0.000 2.599 70 F HA 0.517 5.044 4.527 0.000 0.000 0.311 70 F C 0.246 175.985 175.800 -0.101 0.000 1.076 70 F CA -1.021 56.896 58.000 -0.138 0.000 0.937 70 F CB 1.946 40.913 39.000 -0.054 0.000 1.282 70 F HN 0.146 nan 8.300 nan 0.000 0.460 71 I N 3.755 124.390 120.570 0.108 0.000 2.412 71 I HA 0.749 4.919 4.170 0.000 0.000 0.296 71 I C -1.246 174.958 176.117 0.145 0.000 0.987 71 I CA -0.764 60.603 61.300 0.111 0.000 1.180 71 I CB 1.026 39.070 38.000 0.073 0.000 1.340 71 I HN 0.476 nan 8.210 nan 0.000 0.455 72 V N 2.716 122.691 119.914 0.101 0.000 3.007 72 V HA 0.676 4.796 4.120 0.000 0.000 0.311 72 V C -0.126 175.973 176.094 0.009 0.000 1.120 72 V CA -0.403 61.912 62.300 0.025 0.000 0.980 72 V CB 1.434 33.207 31.823 -0.083 0.000 1.033 72 V HN 0.804 nan 8.190 nan 0.000 0.429 73 T N 0.782 115.325 114.554 -0.020 0.000 2.904 73 T HA 0.710 5.060 4.350 0.000 0.000 0.290 73 T C 0.527 175.223 174.700 -0.008 0.000 1.018 73 T CA 0.158 62.265 62.100 0.011 0.000 1.075 73 T CB 1.112 70.028 68.868 0.080 0.000 0.986 73 T HN 1.639 nan 8.240 nan 0.000 0.523 74 G N 0.406 109.218 108.800 0.021 0.000 2.476 74 G HA2 0.448 4.408 3.960 0.000 0.000 0.286 74 G HA3 0.448 4.408 3.960 0.000 0.000 0.286 74 G C -0.135 174.779 174.900 0.023 0.000 1.177 74 G CA -0.784 44.321 45.100 0.008 0.000 0.870 74 G HN 0.879 nan 8.290 nan 0.000 0.528 75 S N -0.493 115.213 115.700 0.010 0.000 2.533 75 S HA 0.422 4.892 4.470 0.000 0.000 0.282 75 S C 1.571 176.192 174.600 0.035 0.000 1.304 75 S CA 0.998 59.210 58.200 0.019 0.000 1.063 75 S CB 0.166 63.373 63.200 0.012 0.000 0.881 75 S HN 2.170 nan 8.310 nan 0.000 0.493 76 G N 3.672 112.490 108.800 0.030 0.000 2.168 76 G HA2 -0.200 3.760 3.960 0.000 0.000 0.263 76 G HA3 -0.200 3.760 3.960 0.000 0.000 0.263 76 G C -0.024 174.927 174.900 0.086 0.000 0.977 76 G CA 0.297 45.418 45.100 0.034 0.000 0.659 76 G HN 0.635 nan 8.290 nan 0.000 0.533 77 K N -0.343 120.116 120.400 0.098 0.000 2.098 77 K HA 0.646 4.966 4.320 0.000 0.000 0.261 77 K C -0.188 176.541 176.600 0.214 0.000 0.987 77 K CA -0.833 55.579 56.287 0.209 0.000 0.916 77 K CB 0.602 33.192 32.500 0.150 0.000 1.039 77 K HN 0.037 nan 8.250 nan 0.000 0.455 78 F N 1.694 121.667 119.950 0.038 0.000 2.410 78 F HA 0.198 4.725 4.527 0.000 0.000 0.349 78 F C 1.425 177.307 175.800 0.137 0.000 1.117 78 F CA -0.906 57.113 58.000 0.031 0.000 1.104 78 F CB 0.301 39.249 39.000 -0.087 0.000 1.122 78 F HN 0.391 nan 8.300 nan 0.000 0.483 79 F N 1.522 121.515 119.950 0.072 0.000 2.154 79 F HA -0.202 4.325 4.527 0.000 0.000 0.301 79 F C 2.529 178.315 175.800 -0.023 0.000 1.087 79 F CA 1.271 59.313 58.000 0.070 0.000 1.274 79 F CB -0.481 38.612 39.000 0.155 0.000 1.009 79 F HN 0.476 nan 8.300 nan 0.000 0.485 80 R N 0.689 121.160 120.500 -0.047 0.000 2.159 80 R HA -0.164 4.176 4.340 0.000 0.000 0.237 80 R C 1.272 177.385 176.300 -0.311 0.000 1.131 80 R CA 1.336 57.070 56.100 -0.610 0.000 0.982 80 R CB -0.451 29.032 30.300 -1.362 0.000 0.868 80 R HN 0.262 nan 8.270 nan 0.000 0.453 81 N N -0.177 118.443 118.700 -0.133 0.000 2.353 81 N HA -0.022 4.718 4.740 0.000 0.000 0.185 81 N C 1.605 177.078 175.510 -0.061 0.000 1.098 81 N CA 0.238 53.218 53.050 -0.116 0.000 0.872 81 N CB 0.251 38.671 38.487 -0.112 0.000 0.970 81 N HN -0.024 nan 8.380 nan 0.000 0.467 82 V N 2.374 122.269 119.914 -0.033 0.000 2.332 82 V HA -0.287 3.833 4.120 0.000 0.000 0.248 82 V C 2.567 178.641 176.094 -0.033 0.000 1.055 82 V CA 1.938 64.219 62.300 -0.031 0.000 1.038 82 V CB -0.671 31.113 31.823 -0.065 0.000 0.651 82 V HN 0.496 nan 8.190 nan 0.000 0.450 83 Q N -0.107 119.668 119.800 -0.042 0.000 2.226 83 Q HA -0.147 4.193 4.340 0.000 0.000 0.204 83 Q C 2.072 178.052 176.000 -0.034 0.000 0.975 83 Q CA 1.738 57.521 55.803 -0.033 0.000 0.866 83 Q CB -0.381 28.340 28.738 -0.029 0.000 0.915 83 Q HN 0.570 nan 8.270 nan 0.000 0.440 84 L N -0.082 121.112 121.223 -0.049 0.000 2.209 84 L HA 0.103 4.443 4.340 0.000 0.000 0.207 84 L C 0.519 177.364 176.870 -0.041 0.000 1.094 84 L CA 0.513 55.322 54.840 -0.051 0.000 0.790 84 L CB 0.290 42.303 42.059 -0.077 0.000 0.932 84 L HN 0.194 nan 8.230 nan 0.000 0.447 85 D N -1.565 118.812 120.400 -0.038 0.000 2.752 85 D HA 0.154 4.794 4.640 0.000 0.000 0.242 85 D C -2.081 174.206 176.300 -0.021 0.000 1.295 85 D CA -1.364 52.616 54.000 -0.034 0.000 0.846 85 D CB 1.156 41.923 40.800 -0.054 0.000 1.454 85 D HN -0.215 nan 8.370 nan 0.000 0.535 86 P HA -0.108 nan 4.420 nan 0.000 0.216 86 P C 1.238 178.555 177.300 0.028 0.000 1.153 86 P CA 1.468 64.614 63.100 0.077 0.000 0.858 86 P CB 0.328 32.127 31.700 0.164 0.000 0.789 87 A N -0.448 122.321 122.820 -0.084 0.000 2.015 87 A HA -0.025 4.295 4.320 0.000 0.000 0.219 87 A C 2.240 179.611 177.584 -0.355 0.000 1.163 87 A CA 1.776 53.521 52.037 -0.487 0.000 0.646 87 A CB -1.398 17.316 19.000 -0.477 0.000 0.806 87 A HN 0.208 nan 8.150 nan 0.000 0.448 88 A N -0.255 122.456 122.820 -0.181 0.000 1.970 88 A HA -0.055 4.265 4.320 0.000 0.000 0.216 88 A C 1.808 179.339 177.584 -0.087 0.000 1.170 88 A CA 1.329 53.289 52.037 -0.129 0.000 0.645 88 A CB -0.245 18.703 19.000 -0.087 0.000 0.816 88 A HN 0.540 nan 8.150 nan 0.000 0.447 89 N N -1.065 117.600 118.700 -0.059 0.000 2.250 89 N HA 0.255 4.995 4.740 0.000 0.000 0.190 89 N C -0.222 175.291 175.510 0.004 0.000 1.116 89 N CA 0.256 53.301 53.050 -0.007 0.000 0.881 89 N CB 0.653 39.149 38.487 0.016 0.000 1.006 89 N HN 0.340 nan 8.380 nan 0.000 0.491 90 L N -0.317 120.904 121.223 -0.002 0.000 2.341 90 L HA 0.722 5.062 4.340 0.000 0.000 0.267 90 L C 0.122 177.023 176.870 0.051 0.000 1.009 90 L CA -1.025 53.857 54.840 0.070 0.000 0.819 90 L CB 2.357 44.532 42.059 0.193 0.000 1.323 90 L HN -0.146 nan 8.230 nan 0.000 0.425 91 G N 1.138 110.014 108.800 0.128 0.000 2.667 91 G HA2 0.709 4.669 3.960 0.000 0.000 0.298 91 G HA3 0.709 4.669 3.960 0.000 0.000 0.298 91 G C -1.385 173.678 174.900 0.272 0.000 1.377 91 G CA -0.501 44.699 45.100 0.167 0.000 0.964 91 G HN 0.391 nan 8.290 nan 0.000 0.493 92 I N 1.541 122.340 120.570 0.383 0.000 2.321 92 I HA 0.423 4.593 4.170 0.000 0.000 0.291 92 I C 0.261 176.448 176.117 0.117 0.000 0.998 92 I CA -0.857 60.571 61.300 0.212 0.000 1.227 92 I CB 1.593 39.702 38.000 0.182 0.000 1.368 92 I HN 0.361 nan 8.210 nan 0.000 0.466 93 V N 3.294 123.259 119.914 0.085 0.000 2.864 93 V HA 0.652 4.772 4.120 0.000 0.000 0.314 93 V C -0.715 175.459 176.094 0.132 0.000 1.073 93 V CA -0.853 61.512 62.300 0.108 0.000 0.956 93 V CB 1.958 33.764 31.823 -0.028 0.000 1.023 93 V HN 0.762 nan 8.190 nan 0.000 0.435 94 K N 2.788 123.303 120.400 0.190 0.000 2.507 94 K HA 0.660 4.980 4.320 0.000 0.000 0.252 94 K C -1.185 175.583 176.600 0.279 0.000 0.943 94 K CA -0.667 55.726 56.287 0.178 0.000 0.808 94 K CB 2.149 34.703 32.500 0.091 0.000 1.142 94 K HN 0.771 nan 8.250 nan 0.000 0.426 95 V N 4.282 124.347 119.914 0.251 0.000 2.673 95 V HA -0.072 4.048 4.120 0.000 0.000 0.303 95 V C 0.586 176.811 176.094 0.219 0.000 1.046 95 V CA -0.079 62.369 62.300 0.247 0.000 1.126 95 V CB 0.420 32.349 31.823 0.178 0.000 0.934 95 V HN 0.934 nan 8.190 nan 0.000 0.487 96 D N 3.516 124.054 120.400 0.229 0.000 2.393 96 D HA 0.046 4.686 4.640 0.000 0.000 0.246 96 D C 1.386 177.783 176.300 0.162 0.000 1.275 96 D CA 0.157 54.305 54.000 0.246 0.000 0.979 96 D CB 0.393 41.370 40.800 0.296 0.000 1.101 96 D HN 0.492 nan 8.370 nan 0.000 0.505 97 S N -1.131 114.653 115.700 0.140 0.000 2.447 97 S HA -0.197 4.273 4.470 0.000 0.000 0.233 97 S C 1.028 175.674 174.600 0.076 0.000 1.006 97 S CA 1.023 59.278 58.200 0.091 0.000 0.957 97 S CB -0.508 62.735 63.200 0.073 0.000 0.773 97 S HN 0.698 nan 8.310 nan 0.000 0.507 98 D N 0.604 121.056 120.400 0.086 0.000 2.368 98 D HA 0.183 4.823 4.640 0.000 0.000 0.218 98 D C 1.247 177.595 176.300 0.081 0.000 1.112 98 D CA 0.373 54.417 54.000 0.072 0.000 0.834 98 D CB -0.697 40.140 40.800 0.060 0.000 0.953 98 D HN 0.476 nan 8.370 nan 0.000 0.505 99 G N 0.529 109.387 108.800 0.096 0.000 2.337 99 G HA2 -0.311 3.649 3.960 0.000 0.000 0.290 99 G HA3 -0.311 3.649 3.960 0.000 0.000 0.290 99 G C 1.040 176.003 174.900 0.105 0.000 1.003 99 G CA 0.609 45.770 45.100 0.101 0.000 0.825 99 G HN 0.718 nan 8.290 nan 0.000 0.509 100 A N -1.397 121.491 122.820 0.113 0.000 2.095 100 A HA 0.670 4.990 4.320 0.000 0.000 0.212 100 A C 1.564 179.191 177.584 0.071 0.000 1.162 100 A CA 1.576 53.675 52.037 0.104 0.000 0.753 100 A CB 0.282 19.355 19.000 0.123 0.000 0.840 100 A HN 2.103 nan 8.150 nan 0.000 0.468 101 G N -2.085 106.741 108.800 0.044 0.000 2.428 101 G HA2 0.494 4.454 3.960 0.000 0.000 0.304 101 G HA3 0.494 4.454 3.960 0.000 0.000 0.304 101 G C -1.326 173.428 174.900 -0.244 0.000 1.303 101 G CA -0.078 44.838 45.100 -0.307 0.000 0.825 101 G HN 0.775 nan 8.290 nan 0.000 0.484 102 Y N -1.598 118.378 120.300 -0.540 0.000 2.562 102 Y HA 0.808 5.358 4.550 0.000 0.000 0.345 102 Y C -0.714 174.966 175.900 -0.368 0.000 1.045 102 Y CA -1.484 56.459 58.100 -0.262 0.000 1.028 102 Y CB 1.011 39.453 38.460 -0.031 0.000 1.297 102 Y HN 0.624 nan 8.280 nan 0.000 0.463 103 H N 2.121 121.340 119.070 0.249 0.000 2.473 103 H HA 0.498 5.054 4.556 0.000 0.000 0.327 103 H C -0.656 174.816 175.328 0.240 0.000 1.105 103 H CA -0.564 55.619 56.048 0.225 0.000 1.280 103 H CB 1.319 31.200 29.762 0.197 0.000 1.450 103 H HN 0.635 nan 8.280 nan 0.000 0.492 104 I N 4.811 125.572 120.570 0.318 0.000 2.294 104 I HA -0.025 4.145 4.170 0.000 0.000 0.295 104 I C 0.729 176.980 176.117 0.222 0.000 1.098 104 I CA 0.121 61.570 61.300 0.249 0.000 1.277 104 I CB 0.504 38.625 38.000 0.201 0.000 1.434 104 I HN 0.592 nan 8.210 nan 0.000 0.498 105 L N 5.370 126.696 121.223 0.170 0.000 2.179 105 L HA 0.086 4.426 4.340 0.000 0.000 0.208 105 L C 0.287 177.396 176.870 0.398 0.000 1.096 105 L CA 0.675 55.603 54.840 0.147 0.000 0.779 105 L CB -0.065 41.819 42.059 -0.291 0.000 0.922 105 L HN 0.623 nan 8.230 nan 0.000 0.443 106 W N -0.757 120.635 121.300 0.153 0.000 3.363 106 W HA 0.480 5.140 4.660 0.000 0.000 0.306 106 W C 0.104 176.694 176.519 0.119 0.000 1.253 106 W CA 0.233 57.700 57.345 0.203 0.000 1.195 106 W CB 0.852 30.511 29.460 0.332 0.000 1.366 106 W HN 0.130 nan 8.180 nan 0.000 0.551 107 G N 2.366 110.585 108.800 -0.969 0.000 2.593 107 G HA2 -0.222 3.738 3.960 0.000 0.000 0.237 107 G HA3 -0.222 3.738 3.960 0.000 0.000 0.237 107 G C 0.093 174.755 174.900 -0.397 0.000 1.312 107 G CA -0.183 44.301 45.100 -1.026 0.000 0.896 107 G HN 1.743 nan 8.290 nan 0.000 0.574 108 L N -0.367 120.689 121.223 -0.279 0.000 3.854 108 L HA -0.213 4.127 4.340 0.000 0.000 0.460 108 L C 1.705 178.494 176.870 -0.134 0.000 1.228 108 L CA 0.855 55.612 54.840 -0.139 0.000 0.760 108 L CB -2.404 39.622 42.059 -0.055 0.000 1.597 108 L HN 1.429 nan 8.230 nan 0.000 0.852 109 T N -3.469 110.974 114.554 -0.185 0.000 2.855 109 T HA 0.186 4.536 4.350 0.000 0.000 0.314 109 T C 1.107 175.751 174.700 -0.093 0.000 1.077 109 T CA 0.200 62.209 62.100 -0.152 0.000 1.095 109 T CB 1.152 69.915 68.868 -0.175 0.000 0.987 109 T HN 0.458 nan 8.240 nan 0.000 0.546 110 N N 1.276 119.930 118.700 -0.076 0.000 2.756 110 N HA -0.187 4.553 4.740 0.000 0.000 0.248 110 N C 0.152 175.642 175.510 -0.034 0.000 1.062 110 N CA 1.044 54.064 53.050 -0.049 0.000 0.696 110 N CB -1.303 37.157 38.487 -0.045 0.000 0.946 110 N HN 0.843 nan 8.380 nan 0.000 0.548 111 E N -3.405 116.777 120.200 -0.031 0.000 2.552 111 E HA -0.305 4.045 4.350 0.000 0.000 0.250 111 E C 0.617 177.213 176.600 -0.007 0.000 1.291 111 E CA 1.376 57.768 56.400 -0.012 0.000 0.711 111 E CB -2.352 27.349 29.700 0.000 0.000 1.275 111 E HN 0.843 nan 8.360 nan 0.000 0.413 112 A N 0.272 123.082 122.820 -0.017 0.000 2.653 112 A HA 0.166 4.486 4.320 0.000 0.000 0.227 112 A C 0.919 178.504 177.584 0.002 0.000 1.066 112 A CA 0.713 52.744 52.037 -0.010 0.000 0.771 112 A CB 0.257 19.243 19.000 -0.024 0.000 0.980 112 A HN 0.765 nan 8.150 nan 0.000 0.507 113 V N -1.043 118.876 119.914 0.008 0.000 3.074 113 V HA 0.800 4.920 4.120 0.000 0.000 0.314 113 V C -2.891 173.200 176.094 -0.005 0.000 1.117 113 V CA -2.710 59.603 62.300 0.021 0.000 1.014 113 V CB 1.580 33.419 31.823 0.027 0.000 1.057 113 V HN 0.707 nan 8.190 nan 0.000 0.438 114 P HA 0.134 nan 4.420 nan 0.000 0.270 114 P C 0.246 177.483 177.300 -0.104 0.000 1.227 114 P CA 0.297 63.325 63.100 -0.120 0.000 0.788 114 P CB 0.108 31.639 31.700 -0.282 0.000 0.926 115 T N 0.505 114.983 114.554 -0.127 0.000 2.897 115 T HA -0.074 4.276 4.350 0.000 0.000 0.304 115 T C 1.464 176.131 174.700 -0.055 0.000 1.051 115 T CA 0.916 62.967 62.100 -0.082 0.000 1.132 115 T CB -0.177 68.613 68.868 -0.129 0.000 1.066 115 T HN 0.497 nan 8.240 nan 0.000 0.518 116 S N 2.922 118.628 115.700 0.010 0.000 2.469 116 S HA -0.033 4.437 4.470 0.000 0.000 0.238 116 S C 1.101 175.740 174.600 0.065 0.000 0.998 116 S CA 0.604 58.824 58.200 0.033 0.000 0.957 116 S CB 0.017 63.252 63.200 0.059 0.000 0.764 116 S HN 0.806 nan 8.310 nan 0.000 0.514 117 E N 0.610 120.878 120.200 0.113 0.000 2.394 117 E HA 0.265 4.615 4.350 0.000 0.000 0.191 117 E C 1.121 177.840 176.600 0.199 0.000 1.044 117 E CA -0.236 56.299 56.400 0.225 0.000 0.939 117 E CB 0.128 30.073 29.700 0.409 0.000 1.089 117 E HN 0.383 nan 8.360 nan 0.000 0.456 118 L N 1.855 123.062 121.223 -0.026 0.000 2.043 118 L HA -0.148 4.192 4.340 0.000 0.000 0.212 118 L C -0.912 175.887 176.870 -0.118 0.000 1.075 118 L CA 2.222 56.923 54.840 -0.232 0.000 0.752 118 L CB -1.034 40.765 42.059 -0.434 0.000 0.891 118 L HN 0.083 nan 8.230 nan 0.000 0.432 119 P HA -0.172 nan 4.420 nan 0.000 0.215 119 P C 1.580 178.913 177.300 0.054 0.000 1.157 119 P CA 2.031 65.142 63.100 0.019 0.000 0.868 119 P CB -0.194 31.507 31.700 0.002 0.000 0.788 120 A N -0.762 122.089 122.820 0.052 0.000 1.908 120 A HA -0.271 4.049 4.320 0.000 0.000 0.218 120 A C 2.208 179.791 177.584 -0.002 0.000 1.181 120 A CA 1.638 53.647 52.037 -0.047 0.000 0.627 120 A CB -1.762 17.165 19.000 -0.122 0.000 0.818 120 A HN 0.249 nan 8.150 nan 0.000 0.445 121 H N -1.811 117.336 119.070 0.129 0.000 2.276 121 H HA -0.072 4.484 4.556 0.000 0.000 0.301 121 H C 2.125 177.691 175.328 0.396 0.000 1.073 121 H CA 1.918 58.107 56.048 0.236 0.000 1.311 121 H CB -0.472 29.409 29.762 0.199 0.000 1.379 121 H HN 0.636 nan 8.280 nan 0.000 0.494 122 F N 0.838 120.886 119.950 0.164 0.000 2.186 122 F HA -0.159 4.368 4.527 0.000 0.000 0.299 122 F C 2.643 178.505 175.800 0.103 0.000 1.090 122 F CA 0.106 58.146 58.000 0.067 0.000 1.307 122 F CB -0.047 38.890 39.000 -0.106 0.000 1.019 122 F HN 0.015 nan 8.300 nan 0.000 0.489 123 L N -0.882 120.484 121.223 0.238 0.000 2.083 123 L HA -0.219 4.121 4.340 0.000 0.000 0.209 123 L C 2.438 179.362 176.870 0.089 0.000 1.083 123 L CA 0.994 55.908 54.840 0.124 0.000 0.752 123 L CB -0.751 41.344 42.059 0.059 0.000 0.899 123 L HN 0.023 nan 8.230 nan 0.000 0.433 124 S N -1.595 114.141 115.700 0.061 0.000 2.368 124 S HA -0.158 4.312 4.470 0.000 0.000 0.224 124 S C 1.909 176.531 174.600 0.038 0.000 1.029 124 S CA 0.709 58.907 58.200 -0.005 0.000 0.988 124 S CB -0.387 62.754 63.200 -0.099 0.000 0.838 124 S HN 0.437 nan 8.310 nan 0.000 0.462 125 H N 0.364 119.512 119.070 0.131 0.000 2.319 125 H HA -0.111 4.445 4.556 0.000 0.000 0.297 125 H C 2.504 177.893 175.328 0.100 0.000 1.097 125 H CA 1.468 57.608 56.048 0.153 0.000 1.285 125 H CB -0.679 29.225 29.762 0.237 0.000 1.368 125 H HN 0.399 nan 8.280 nan 0.000 0.495 126 C N 1.143 120.568 119.300 0.207 0.000 2.398 126 C HA -0.112 4.348 4.460 0.000 0.000 0.276 126 C C 2.703 177.742 174.990 0.082 0.000 1.222 126 C CA 0.846 59.936 59.018 0.120 0.000 1.746 126 C CB -0.422 27.374 27.740 0.093 0.000 2.039 126 C HN 0.582 nan 8.230 nan 0.000 0.470 127 E N 0.458 120.696 120.200 0.063 0.000 2.106 127 E HA -0.094 4.256 4.350 0.000 0.000 0.192 127 E C 2.366 178.987 176.600 0.035 0.000 0.984 127 E CA 0.828 57.248 56.400 0.034 0.000 0.806 127 E CB -0.419 29.289 29.700 0.013 0.000 0.750 127 E HN 0.551 nan 8.360 nan 0.000 0.458 128 R N 0.532 121.059 120.500 0.046 0.000 2.090 128 R HA 0.042 4.382 4.340 0.000 0.000 0.228 128 R C 2.519 178.856 176.300 0.062 0.000 1.110 128 R CA 0.387 56.515 56.100 0.046 0.000 0.973 128 R CB -0.790 29.533 30.300 0.038 0.000 0.869 128 R HN 0.263 nan 8.270 nan 0.000 0.440 129 I N 1.165 121.784 120.570 0.083 0.000 2.163 129 I HA -0.330 3.840 4.170 0.000 0.000 0.243 129 I C 2.277 178.421 176.117 0.045 0.000 1.085 129 I CA 1.628 62.969 61.300 0.069 0.000 1.347 129 I CB -0.210 37.834 38.000 0.073 0.000 1.044 129 I HN 0.137 nan 8.210 nan 0.000 0.408 130 K N 0.583 121.007 120.400 0.039 0.000 2.057 130 K HA -0.103 4.217 4.320 0.000 0.000 0.206 130 K C 2.210 178.823 176.600 0.021 0.000 1.050 130 K CA 1.466 57.769 56.287 0.027 0.000 0.935 130 K CB -0.264 32.249 32.500 0.022 0.000 0.715 130 K HN 0.314 nan 8.250 nan 0.000 0.439 131 A N 1.089 123.922 122.820 0.021 0.000 2.015 131 A HA -0.100 4.220 4.320 0.000 0.000 0.219 131 A C 1.918 179.514 177.584 0.021 0.000 1.163 131 A CA 1.859 53.905 52.037 0.015 0.000 0.646 131 A CB -0.400 18.605 19.000 0.009 0.000 0.806 131 A HN 0.448 nan 8.150 nan 0.000 0.448 132 T N -4.534 110.037 114.554 0.029 0.000 3.145 132 T HA 0.241 4.591 4.350 0.000 0.000 0.281 132 T C 0.176 174.894 174.700 0.030 0.000 1.003 132 T CA 0.298 62.418 62.100 0.033 0.000 0.901 132 T CB -0.899 67.994 68.868 0.042 0.000 1.112 132 T HN 0.516 nan 8.240 nan 0.000 0.535 133 N N 1.458 120.174 118.700 0.026 0.000 2.721 133 N HA -0.166 4.574 4.740 0.000 0.000 0.249 133 N C 1.002 176.526 175.510 0.023 0.000 1.072 133 N CA 0.652 53.715 53.050 0.022 0.000 0.710 133 N CB -1.550 36.948 38.487 0.018 0.000 0.993 133 N HN 0.929 nan 8.380 nan 0.000 0.547 134 G N -0.923 107.895 108.800 0.030 0.000 2.159 134 G HA2 -0.416 3.544 3.960 0.000 0.000 0.256 134 G HA3 -0.416 3.544 3.960 0.000 0.000 0.256 134 G C 0.882 175.803 174.900 0.035 0.000 0.977 134 G CA 1.018 46.136 45.100 0.030 0.000 0.652 134 G HN 0.566 nan 8.290 nan 0.000 0.531 135 K N 0.605 121.029 120.400 0.040 0.000 2.031 135 K HA 0.051 4.371 4.320 0.000 0.000 0.205 135 K C 0.756 177.393 176.600 0.062 0.000 1.049 135 K CA 1.214 57.527 56.287 0.043 0.000 0.939 135 K CB -0.106 32.417 32.500 0.040 0.000 0.717 135 K HN 0.310 nan 8.250 nan 0.000 0.438 136 D N 0.418 120.862 120.400 0.074 0.000 2.424 136 D HA 0.099 4.739 4.640 0.000 0.000 0.244 136 D C 0.368 176.754 176.300 0.143 0.000 1.134 136 D CA 0.416 54.475 54.000 0.098 0.000 0.881 136 D CB 0.948 41.800 40.800 0.085 0.000 1.191 136 D HN 0.175 nan 8.370 nan 0.000 0.445 137 R N 0.556 121.162 120.500 0.177 0.000 2.541 137 R HA 0.217 4.557 4.340 0.000 0.000 0.332 137 R C -0.707 175.824 176.300 0.386 0.000 0.951 137 R CA -0.109 56.135 56.100 0.240 0.000 1.136 137 R CB 1.119 31.516 30.300 0.161 0.000 1.449 137 R HN 0.149 nan 8.270 nan 0.000 0.531 138 V N 2.225 122.322 119.914 0.305 0.000 2.709 138 V HA 0.450 4.570 4.120 0.000 0.000 0.308 138 V C -0.737 175.430 176.094 0.122 0.000 1.062 138 V CA -0.806 61.680 62.300 0.310 0.000 0.901 138 V CB 2.743 34.709 31.823 0.237 0.000 1.003 138 V HN 0.031 nan 8.190 nan 0.000 0.425 139 I N 4.936 125.577 120.570 0.118 0.000 2.418 139 I HA 0.534 4.704 4.170 0.000 0.000 0.287 139 I C -0.397 175.815 176.117 0.158 0.000 1.008 139 I CA -0.361 60.944 61.300 0.007 0.000 1.104 139 I CB 1.660 39.554 38.000 -0.177 0.000 1.264 139 I HN 0.668 nan 8.210 nan 0.000 0.438 140 M N 6.685 126.302 119.600 0.029 0.000 2.259 140 M HA 0.389 4.869 4.480 0.000 0.000 0.304 140 M C -1.601 174.540 176.300 -0.265 0.000 1.019 140 M CA -0.547 54.772 55.300 0.032 0.000 0.922 140 M CB 1.924 34.580 32.600 0.095 0.000 1.600 140 M HN 0.626 nan 8.290 nan 0.000 0.433 141 H N 4.090 122.869 119.070 -0.485 0.000 2.481 141 H HA 0.667 5.223 4.556 0.000 0.000 0.333 141 H C -1.914 173.163 175.328 -0.418 0.000 1.066 141 H CA -0.407 55.089 56.048 -0.921 0.000 1.209 141 H CB 1.206 29.996 29.762 -1.620 0.000 1.445 141 H HN 0.811 nan 8.280 nan 0.000 0.488 142 C N 4.313 123.137 119.300 -0.794 0.000 2.698 142 C HA 0.239 4.700 4.460 0.000 0.000 0.309 142 C C -0.111 174.634 174.990 -0.409 0.000 1.186 142 C CA -0.766 57.929 59.018 -0.539 0.000 1.474 142 C CB 1.339 28.914 27.740 -0.275 0.000 2.020 142 C HN 0.975 nan 8.230 nan 0.000 0.474 143 H N 1.299 120.145 119.070 -0.372 0.000 2.799 143 H HA 0.324 4.880 4.556 0.000 0.000 0.225 143 H C 0.726 175.954 175.328 -0.167 0.000 1.904 143 H CA -0.327 55.611 56.048 -0.183 0.000 1.344 143 H CB 0.180 29.907 29.762 -0.058 0.000 1.744 143 H HN 0.770 nan 8.280 nan 0.000 0.542 144 A N 1.884 124.530 122.820 -0.290 0.000 2.484 144 A HA 0.003 4.323 4.320 0.000 0.000 0.268 144 A C 1.513 178.971 177.584 -0.211 0.000 1.114 144 A CA -0.248 51.425 52.037 -0.607 0.000 0.780 144 A CB 0.118 18.592 19.000 -0.877 0.000 1.061 144 A HN 0.603 nan 8.150 nan 0.000 0.505 145 T N 2.543 117.074 114.554 -0.038 0.000 2.652 145 T HA -0.156 4.194 4.350 0.000 0.000 0.267 145 T C 1.775 176.518 174.700 0.070 0.000 1.039 145 T CA 1.888 64.036 62.100 0.081 0.000 1.153 145 T CB -0.260 68.698 68.868 0.149 0.000 0.863 145 T HN 0.762 nan 8.240 nan 0.000 0.428 146 N N 1.104 119.834 118.700 0.050 0.000 2.216 146 N HA 0.070 4.810 4.740 0.000 0.000 0.183 146 N C 2.005 177.565 175.510 0.084 0.000 1.017 146 N CA 0.699 53.789 53.050 0.066 0.000 0.861 146 N CB -0.327 38.190 38.487 0.051 0.000 0.986 146 N HN 0.320 nan 8.380 nan 0.000 0.428 147 L N 1.102 122.340 121.223 0.026 0.000 2.042 147 L HA -0.140 4.200 4.340 0.000 0.000 0.210 147 L C 2.269 179.215 176.870 0.127 0.000 1.076 147 L CA 0.981 55.861 54.840 0.067 0.000 0.749 147 L CB -0.374 41.633 42.059 -0.085 0.000 0.893 147 L HN 0.093 nan 8.230 nan 0.000 0.432 148 I N -0.346 120.284 120.570 0.100 0.000 2.179 148 I HA -0.303 3.867 4.170 0.000 0.000 0.242 148 I C 2.810 179.147 176.117 0.367 0.000 1.088 148 I CA 1.234 62.650 61.300 0.194 0.000 1.357 148 I CB -0.500 37.619 38.000 0.199 0.000 1.051 148 I HN 0.207 nan 8.210 nan 0.000 0.409 149 A N 0.910 123.916 122.820 0.311 0.000 1.908 149 A HA -0.191 4.129 4.320 0.000 0.000 0.218 149 A C 2.294 180.118 177.584 0.399 0.000 1.181 149 A CA 1.536 53.781 52.037 0.346 0.000 0.627 149 A CB -0.973 18.136 19.000 0.181 0.000 0.818 149 A HN 0.417 nan 8.150 nan 0.000 0.445 150 L N 0.139 121.547 121.223 0.307 0.000 2.191 150 L HA -0.148 4.192 4.340 0.000 0.000 0.212 150 L C 2.814 179.885 176.870 0.336 0.000 1.103 150 L CA 1.633 56.636 54.840 0.272 0.000 0.769 150 L CB -0.825 41.348 42.059 0.190 0.000 0.908 150 L HN 0.694 nan 8.230 nan 0.000 0.438 151 T N -4.153 110.613 114.554 0.354 0.000 3.051 151 T HA -0.175 4.175 4.350 0.000 0.000 0.269 151 T C 1.417 176.184 174.700 0.112 0.000 1.127 151 T CA 0.787 62.985 62.100 0.163 0.000 1.107 151 T CB -0.402 68.333 68.868 -0.221 0.000 0.898 151 T HN 0.296 nan 8.240 nan 0.000 0.517 152 Y N 1.246 121.743 120.300 0.328 0.000 2.523 152 Y HA 0.280 4.830 4.550 0.000 0.000 0.279 152 Y C 2.466 178.473 175.900 0.177 0.000 1.139 152 Y CA 0.204 58.496 58.100 0.320 0.000 1.296 152 Y CB 0.129 38.719 38.460 0.218 0.000 1.045 152 Y HN 0.335 nan 8.280 nan 0.000 0.538 153 V N -3.838 116.228 119.914 0.253 0.000 2.996 153 V HA 0.240 4.360 4.120 0.000 0.000 0.235 153 V C 0.643 176.744 176.094 0.012 0.000 1.205 153 V CA -0.250 62.114 62.300 0.108 0.000 1.225 153 V CB -0.320 31.544 31.823 0.068 0.000 0.995 153 V HN -0.038 nan 8.190 nan 0.000 0.484 154 L N 1.948 123.157 121.223 -0.025 0.000 2.417 154 L HA 0.411 4.751 4.340 0.000 0.000 0.268 154 L C 0.259 177.138 176.870 0.014 0.000 1.158 154 L CA -0.317 54.450 54.840 -0.121 0.000 0.819 154 L CB 0.444 42.242 42.059 -0.435 0.000 1.112 154 L HN 0.235 nan 8.230 nan 0.000 0.458 155 E N 1.791 121.991 120.200 0.001 0.000 2.415 155 E HA 0.007 4.357 4.350 0.000 0.000 0.263 155 E C -0.286 176.384 176.600 0.118 0.000 0.995 155 E CA 0.372 56.800 56.400 0.048 0.000 0.915 155 E CB 0.060 29.769 29.700 0.016 0.000 0.951 155 E HN 0.333 nan 8.360 nan 0.000 0.449 156 N N 3.239 121.995 118.700 0.093 0.000 2.819 156 N HA 0.042 4.782 4.740 0.000 0.000 0.284 156 N C -0.884 174.639 175.510 0.021 0.000 1.196 156 N CA -0.028 53.060 53.050 0.062 0.000 1.114 156 N CB 0.187 38.660 38.487 -0.024 0.000 1.437 156 N HN 0.321 nan 8.380 nan 0.000 0.518 157 D N -0.556 119.876 120.400 0.054 0.000 2.964 157 D HA 0.167 4.807 4.640 0.000 0.000 0.234 157 D C 0.761 177.065 176.300 0.007 0.000 1.223 157 D CA -0.554 53.454 54.000 0.014 0.000 0.889 157 D CB 1.475 42.288 40.800 0.020 0.000 1.609 157 D HN -0.109 nan 8.370 nan 0.000 0.523 158 T N 1.832 116.353 114.554 -0.056 0.000 2.684 158 T HA -0.159 4.191 4.350 0.000 0.000 0.267 158 T C 1.820 176.468 174.700 -0.087 0.000 1.036 158 T CA 1.860 63.891 62.100 -0.114 0.000 1.148 158 T CB -0.246 68.534 68.868 -0.147 0.000 0.863 158 T HN 0.566 nan 8.240 nan 0.000 0.436 159 A N 0.719 123.507 122.820 -0.054 0.000 1.858 159 A HA -0.051 4.269 4.320 0.000 0.000 0.216 159 A C 2.600 180.137 177.584 -0.079 0.000 1.190 159 A CA 1.524 53.518 52.037 -0.072 0.000 0.617 159 A CB -1.049 17.935 19.000 -0.026 0.000 0.827 159 A HN 0.349 nan 8.150 nan 0.000 0.443 160 V N -1.516 118.383 119.914 -0.026 0.000 2.295 160 V HA -0.225 3.895 4.120 0.000 0.000 0.246 160 V C 2.295 178.374 176.094 -0.024 0.000 1.049 160 V CA 2.185 64.471 62.300 -0.023 0.000 1.024 160 V CB -0.859 30.958 31.823 -0.009 0.000 0.648 160 V HN 0.563 nan 8.190 nan 0.000 0.447 161 F N 1.036 120.918 119.950 -0.113 0.000 2.113 161 F HA -0.160 4.367 4.527 0.000 0.000 0.297 161 F C 2.555 178.258 175.800 -0.161 0.000 1.103 161 F CA 2.094 60.029 58.000 -0.108 0.000 1.248 161 F CB -0.658 38.269 39.000 -0.121 0.000 0.999 161 F HN 0.094 nan 8.300 nan 0.000 0.475 162 T N -0.137 114.404 114.554 -0.021 0.000 2.684 162 T HA -0.265 4.085 4.350 0.000 0.000 0.267 162 T C 2.002 176.362 174.700 -0.567 0.000 1.036 162 T CA 1.757 63.651 62.100 -0.344 0.000 1.148 162 T CB -0.298 68.222 68.868 -0.581 0.000 0.863 162 T HN 0.034 nan 8.240 nan 0.000 0.436 163 R N 1.191 121.453 120.500 -0.397 0.000 2.081 163 R HA -0.040 4.300 4.340 0.000 0.000 0.235 163 R C 2.465 178.761 176.300 -0.007 0.000 1.131 163 R CA 1.448 57.431 56.100 -0.195 0.000 0.960 163 R CB -0.666 29.594 30.300 -0.068 0.000 0.856 163 R HN 0.260 nan 8.270 nan 0.000 0.436 164 Q N 0.366 120.151 119.800 -0.026 0.000 2.061 164 Q HA -0.123 4.217 4.340 0.000 0.000 0.204 164 Q C 2.271 178.310 176.000 0.065 0.000 0.984 164 Q CA 1.703 57.519 55.803 0.022 0.000 0.846 164 Q CB -0.378 28.338 28.738 -0.036 0.000 0.902 164 Q HN 0.408 nan 8.270 nan 0.000 0.421 165 L N -1.154 120.120 121.223 0.086 0.000 2.083 165 L HA -0.186 4.154 4.340 0.000 0.000 0.209 165 L C 2.329 179.375 176.870 0.295 0.000 1.083 165 L CA 0.894 55.866 54.840 0.220 0.000 0.752 165 L CB -0.525 41.759 42.059 0.375 0.000 0.899 165 L HN 0.284 nan 8.230 nan 0.000 0.433 166 W N 0.906 122.251 121.300 0.076 0.000 2.358 166 W HA -0.159 4.501 4.660 0.000 0.000 0.303 166 W C 2.535 179.033 176.519 -0.035 0.000 1.208 166 W CA 0.868 58.179 57.345 -0.055 0.000 1.274 166 W CB -0.796 28.631 29.460 -0.055 0.000 1.138 166 W HN 0.264 nan 8.180 nan 0.000 0.515 167 E N -1.159 119.185 120.200 0.241 0.000 2.204 167 E HA -0.086 4.264 4.350 0.000 0.000 0.194 167 E C 2.333 178.981 176.600 0.080 0.000 0.989 167 E CA 1.096 57.578 56.400 0.136 0.000 0.824 167 E CB -0.595 29.177 29.700 0.119 0.000 0.756 167 E HN 0.224 nan 8.360 nan 0.000 0.477 168 G N -0.068 108.778 108.800 0.076 0.000 2.744 168 G HA2 -0.027 3.933 3.960 0.000 0.000 0.211 168 G HA3 -0.027 3.933 3.960 0.000 0.000 0.211 168 G C 0.263 175.181 174.900 0.031 0.000 1.143 168 G CA 0.035 45.152 45.100 0.027 0.000 0.788 168 G HN 0.012 nan 8.290 nan 0.000 0.534 169 S N -1.891 113.836 115.700 0.044 0.000 2.563 169 S HA 0.274 4.744 4.470 0.000 0.000 0.279 169 S C 0.767 175.359 174.600 -0.014 0.000 1.155 169 S CA -0.564 57.647 58.200 0.019 0.000 0.928 169 S CB 1.371 64.593 63.200 0.036 0.000 1.107 169 S HN 0.045 nan 8.310 nan 0.000 0.462 170 T N 2.110 116.645 114.554 -0.033 0.000 2.699 170 T HA -0.147 4.203 4.350 0.000 0.000 0.268 170 T C 1.548 176.157 174.700 -0.151 0.000 1.036 170 T CA 1.523 63.581 62.100 -0.071 0.000 1.147 170 T CB -0.163 68.676 68.868 -0.049 0.000 0.862 170 T HN 0.609 nan 8.240 nan 0.000 0.446 171 E N -0.080 120.031 120.200 -0.148 0.000 2.265 171 E HA -0.105 4.245 4.350 0.000 0.000 0.196 171 E C 2.406 178.831 176.600 -0.293 0.000 0.996 171 E CA 0.503 56.768 56.400 -0.225 0.000 0.832 171 E CB -0.256 29.359 29.700 -0.142 0.000 0.756 171 E HN 0.522 nan 8.360 nan 0.000 0.491 172 C N 0.591 119.726 119.300 -0.274 0.000 2.413 172 C HA -0.177 4.283 4.460 0.000 0.000 0.276 172 C C 2.679 177.155 174.990 -0.857 0.000 1.236 172 C CA 0.605 59.307 59.018 -0.527 0.000 1.735 172 C CB -1.010 26.560 27.740 -0.282 0.000 2.031 172 C HN 0.486 nan 8.230 nan 0.000 0.474 173 L N 0.589 121.336 121.223 -0.792 0.000 2.079 173 L HA -0.136 4.204 4.340 0.000 0.000 0.210 173 L C 2.340 178.827 176.870 -0.638 0.000 1.081 173 L CA 1.611 55.774 54.840 -1.128 0.000 0.752 173 L CB -0.181 41.131 42.059 -1.245 0.000 0.896 173 L HN 0.222 nan 8.230 nan 0.000 0.433 174 V N -1.305 118.302 119.914 -0.511 0.000 2.453 174 V HA -0.186 3.934 4.120 0.000 0.000 0.247 174 V C 2.296 178.243 176.094 -0.244 0.000 1.048 174 V CA 1.402 63.460 62.300 -0.403 0.000 1.049 174 V CB 0.111 31.543 31.823 -0.651 0.000 0.672 174 V HN 0.310 nan 8.190 nan 0.000 0.457 175 V N -0.111 119.664 119.914 -0.230 0.000 2.535 175 V HA -0.015 4.105 4.120 0.000 0.000 0.246 175 V C 1.077 177.270 176.094 0.165 0.000 1.045 175 V CA 1.391 63.680 62.300 -0.018 0.000 1.058 175 V CB -0.440 31.427 31.823 0.073 0.000 0.689 175 V HN 0.708 nan 8.190 nan 0.000 0.461 176 F N -0.929 119.077 119.950 0.093 0.000 2.584 176 F HA 0.554 5.081 4.527 0.000 0.000 0.328 176 F C -1.927 174.059 175.800 0.310 0.000 1.407 176 F CA -2.768 55.341 58.000 0.180 0.000 1.145 176 F CB 0.040 39.149 39.000 0.181 0.000 1.440 176 F HN -0.052 nan 8.300 nan 0.000 0.580 177 P HA -0.143 nan 4.420 nan 0.000 0.220 177 P C 0.515 178.062 177.300 0.411 0.000 1.148 177 P CA 1.302 64.502 63.100 0.167 0.000 0.803 177 P CB 0.385 32.096 31.700 0.019 0.000 0.782 178 D N -0.372 120.246 120.400 0.362 0.000 2.363 178 D HA 0.110 4.750 4.640 0.000 0.000 0.220 178 D C 1.498 178.086 176.300 0.481 0.000 0.994 178 D CA 1.099 55.304 54.000 0.342 0.000 0.890 178 D CB -0.144 40.784 40.800 0.212 0.000 0.906 178 D HN 0.191 nan 8.370 nan 0.000 0.530 179 G N -0.059 109.076 108.800 0.558 0.000 2.693 179 G HA2 -0.236 3.724 3.960 0.000 0.000 0.226 179 G HA3 -0.236 3.724 3.960 0.000 0.000 0.226 179 G C -0.488 174.505 174.900 0.155 0.000 1.354 179 G CA -0.308 45.013 45.100 0.367 0.000 0.873 179 G HN 0.163 nan 8.290 nan 0.000 0.562 180 V N 1.309 121.117 119.914 -0.176 0.000 2.444 180 V HA 0.689 4.809 4.120 0.000 0.000 0.294 180 V C 1.179 176.871 176.094 -0.669 0.000 1.022 180 V CA 0.112 62.186 62.300 -0.377 0.000 0.850 180 V CB 1.054 32.671 31.823 -0.343 0.000 0.992 180 V HN 1.687 nan 8.190 nan 0.000 0.426 181 G N 3.677 112.000 108.800 -0.795 0.000 2.503 181 G HA2 0.587 4.547 3.960 0.000 0.000 0.257 181 G HA3 0.587 4.547 3.960 0.000 0.000 0.257 181 G C -0.834 173.845 174.900 -0.369 0.000 1.214 181 G CA -0.201 44.518 45.100 -0.635 0.000 0.839 181 G HN 0.725 nan 8.290 nan 0.000 0.559 182 I N 1.115 121.520 120.570 -0.275 0.000 2.571 182 I HA 0.412 4.582 4.170 0.000 0.000 0.289 182 I C -0.572 175.444 176.117 -0.167 0.000 1.115 182 I CA -0.885 60.265 61.300 -0.249 0.000 1.045 182 I CB 1.508 39.318 38.000 -0.317 0.000 1.238 182 I HN 0.297 nan 8.210 nan 0.000 0.424 183 L N 8.073 129.205 121.223 -0.151 0.000 2.416 183 L HA 0.584 4.924 4.340 0.000 0.000 0.262 183 L C -2.023 174.750 176.870 -0.163 0.000 1.093 183 L CA -1.748 52.996 54.840 -0.159 0.000 0.801 183 L CB 0.777 42.703 42.059 -0.222 0.000 1.191 183 L HN 0.429 nan 8.230 nan 0.000 0.459 184 P HA -0.101 nan 4.420 nan 0.000 0.272 184 P C -0.904 176.345 177.300 -0.085 0.000 1.240 184 P CA -0.470 62.589 63.100 -0.067 0.000 0.791 184 P CB 0.391 32.074 31.700 -0.028 0.000 0.978 185 W N 2.747 123.968 121.300 -0.132 0.000 2.295 185 W HA 0.150 4.810 4.660 0.000 0.000 0.335 185 W C -0.486 175.952 176.519 -0.136 0.000 1.351 185 W CA 0.704 57.993 57.345 -0.093 0.000 1.273 185 W CB -0.002 29.536 29.460 0.130 0.000 1.214 185 W HN 0.216 nan 8.180 nan 0.000 0.563 186 M N 5.657 124.599 119.600 -1.097 0.000 2.550 186 M HA 0.222 4.702 4.480 0.000 0.000 0.292 186 M C -0.691 174.643 176.300 -1.609 0.000 1.221 186 M CA -1.294 53.383 55.300 -1.038 0.000 0.873 186 M CB 1.795 33.955 32.600 -0.734 0.000 1.727 186 M HN -0.063 nan 8.290 nan 0.000 0.459 187 V N 4.140 123.434 119.914 -1.033 0.000 2.557 187 V HA 0.084 4.204 4.120 0.000 0.000 0.301 187 V C -1.849 173.929 176.094 -0.527 0.000 1.026 187 V CA -0.586 61.329 62.300 -0.642 0.000 1.137 187 V CB -0.451 31.252 31.823 -0.201 0.000 0.917 187 V HN 0.606 nan 8.190 nan 0.000 0.484 188 P HA 0.309 nan 4.420 nan 0.000 0.276 188 P C 0.687 177.929 177.300 -0.096 0.000 1.252 188 P CA 0.514 63.464 63.100 -0.250 0.000 0.802 188 P CB 0.934 32.697 31.700 0.104 0.000 1.035 189 G N -0.607 108.181 108.800 -0.020 0.000 2.147 189 G HA2 -0.168 3.792 3.960 0.000 0.000 0.244 189 G HA3 -0.168 3.792 3.960 0.000 0.000 0.244 189 G C 0.198 175.081 174.900 -0.027 0.000 1.005 189 G CA 0.461 45.576 45.100 0.026 0.000 0.713 189 G HN 0.938 nan 8.290 nan 0.000 0.515 190 T N -3.538 110.963 114.554 -0.088 0.000 2.950 190 T HA 0.627 4.977 4.350 0.000 0.000 0.288 190 T C 0.736 175.383 174.700 -0.088 0.000 1.035 190 T CA 0.077 62.121 62.100 -0.092 0.000 1.028 190 T CB 2.095 70.883 68.868 -0.133 0.000 1.109 190 T HN -0.079 nan 8.240 nan 0.000 0.514 191 D N 0.520 120.880 120.400 -0.067 0.000 2.219 191 D HA -0.069 4.571 4.640 0.000 0.000 0.205 191 D C 2.237 178.483 176.300 -0.089 0.000 0.970 191 D CA 1.236 55.200 54.000 -0.060 0.000 0.851 191 D CB -0.083 40.695 40.800 -0.037 0.000 0.943 191 D HN 0.731 nan 8.370 nan 0.000 0.488 192 A N 1.542 124.294 122.820 -0.112 0.000 1.865 192 A HA -0.167 4.153 4.320 0.000 0.000 0.217 192 A C 2.255 179.718 177.584 -0.200 0.000 1.191 192 A CA 0.829 52.783 52.037 -0.139 0.000 0.623 192 A CB -0.738 18.177 19.000 -0.141 0.000 0.826 192 A HN 0.227 nan 8.150 nan 0.000 0.444 193 I N -0.658 119.744 120.570 -0.280 0.000 2.394 193 I HA -0.131 4.039 4.170 0.000 0.000 0.251 193 I C 2.335 178.281 176.117 -0.285 0.000 1.136 193 I CA 1.149 62.192 61.300 -0.427 0.000 1.425 193 I CB -0.332 37.230 38.000 -0.731 0.000 1.079 193 I HN 0.367 nan 8.210 nan 0.000 0.425 194 G N -0.290 108.406 108.800 -0.173 0.000 2.433 194 G HA2 -0.326 3.634 3.960 0.000 0.000 0.216 194 G HA3 -0.326 3.634 3.960 0.000 0.000 0.216 194 G C 1.517 176.353 174.900 -0.107 0.000 1.186 194 G CA 0.774 45.810 45.100 -0.108 0.000 0.779 194 G HN 0.444 nan 8.290 nan 0.000 0.543 195 Q N -0.027 119.718 119.800 -0.093 0.000 2.119 195 Q HA 0.064 4.404 4.340 0.000 0.000 0.201 195 Q C 2.845 178.789 176.000 -0.092 0.000 0.972 195 Q CA 1.233 56.992 55.803 -0.073 0.000 0.847 195 Q CB -0.269 28.436 28.738 -0.054 0.000 0.903 195 Q HN 0.410 nan 8.270 nan 0.000 0.433 196 A N 0.019 122.763 122.820 -0.127 0.000 1.908 196 A HA -0.215 4.105 4.320 0.000 0.000 0.218 196 A C 2.201 179.713 177.584 -0.120 0.000 1.181 196 A CA 2.064 54.020 52.037 -0.134 0.000 0.627 196 A CB -1.051 17.834 19.000 -0.192 0.000 0.818 196 A HN 0.473 nan 8.150 nan 0.000 0.445 197 T N 0.270 114.741 114.554 -0.139 0.000 2.708 197 T HA -0.015 4.335 4.350 0.000 0.000 0.266 197 T C 2.239 176.861 174.700 -0.129 0.000 1.037 197 T CA 1.620 63.635 62.100 -0.142 0.000 1.146 197 T CB -0.507 68.198 68.868 -0.273 0.000 0.865 197 T HN 0.622 nan 8.240 nan 0.000 0.435 198 A N 1.494 124.247 122.820 -0.113 0.000 1.908 198 A HA -0.202 4.118 4.320 0.000 0.000 0.218 198 A C 2.287 179.845 177.584 -0.044 0.000 1.181 198 A CA 2.124 54.120 52.037 -0.068 0.000 0.627 198 A CB -0.791 18.185 19.000 -0.039 0.000 0.818 198 A HN 0.479 nan 8.150 nan 0.000 0.445 199 Q N 0.029 119.802 119.800 -0.044 0.000 2.084 199 Q HA -0.188 4.152 4.340 0.000 0.000 0.202 199 Q C 1.790 177.780 176.000 -0.017 0.000 0.978 199 Q CA 2.156 57.941 55.803 -0.031 0.000 0.844 199 Q CB -0.331 28.387 28.738 -0.034 0.000 0.898 199 Q HN 0.626 nan 8.270 nan 0.000 0.426 200 E N -0.405 119.791 120.200 -0.005 0.000 2.106 200 E HA -0.122 4.228 4.350 0.000 0.000 0.192 200 E C 1.818 178.461 176.600 0.073 0.000 0.984 200 E CA 1.013 57.454 56.400 0.069 0.000 0.806 200 E CB -0.175 29.558 29.700 0.055 0.000 0.750 200 E HN 0.469 nan 8.360 nan 0.000 0.458 201 M N 0.676 120.280 119.600 0.007 0.000 2.446 201 M HA -0.142 4.338 4.480 0.000 0.000 0.263 201 M C 1.920 178.208 176.300 -0.019 0.000 1.066 201 M CA 1.162 56.460 55.300 -0.003 0.000 1.087 201 M CB -0.715 31.867 32.600 -0.031 0.000 1.406 201 M HN 0.136 nan 8.290 nan 0.000 0.459 202 Q N 0.068 119.848 119.800 -0.034 0.000 2.170 202 Q HA -0.155 4.185 4.340 0.000 0.000 0.203 202 Q C 1.604 177.546 176.000 -0.096 0.000 0.976 202 Q CA 1.133 56.907 55.803 -0.048 0.000 0.858 202 Q CB 0.061 28.774 28.738 -0.042 0.000 0.907 202 Q HN 0.551 nan 8.270 nan 0.000 0.433 203 K N -1.116 119.167 120.400 -0.195 0.000 2.399 203 K HA 0.152 4.472 4.320 0.000 0.000 0.196 203 K C 0.185 176.466 176.600 -0.531 0.000 1.103 203 K CA 0.246 56.288 56.287 -0.409 0.000 0.986 203 K CB 0.921 33.055 32.500 -0.609 0.000 0.952 203 K HN 0.182 nan 8.250 nan 0.000 0.541 204 H N -0.430 118.647 119.070 0.012 0.000 2.768 204 H HA 0.125 4.681 4.556 0.000 0.000 0.371 204 H C 0.522 175.852 175.328 0.005 0.000 1.151 204 H CA -0.427 55.632 56.048 0.018 0.000 1.165 204 H CB 2.151 31.905 29.762 -0.014 0.000 1.722 204 H HN -0.045 nan 8.280 nan 0.000 0.543 205 S N 1.445 117.232 115.700 0.145 0.000 2.528 205 S HA 0.183 4.653 4.470 0.000 0.000 0.219 205 S C 0.544 175.146 174.600 0.004 0.000 0.985 205 S CA -0.065 58.177 58.200 0.070 0.000 0.914 205 S CB 0.162 63.415 63.200 0.088 0.000 0.776 205 S HN 0.344 nan 8.310 nan 0.000 0.526 206 L N 1.690 122.895 121.223 -0.031 0.000 2.386 206 L HA 0.686 5.026 4.340 0.000 0.000 0.271 206 L C -1.406 175.369 176.870 -0.158 0.000 0.993 206 L CA -0.848 53.900 54.840 -0.153 0.000 0.819 206 L CB 2.391 44.254 42.059 -0.327 0.000 1.294 206 L HN -0.030 nan 8.230 nan 0.000 0.414 207 V N 4.203 124.018 119.914 -0.164 0.000 2.577 207 V HA 0.424 4.544 4.120 0.000 0.000 0.303 207 V C -0.251 175.724 176.094 -0.198 0.000 1.042 207 V CA -0.488 61.709 62.300 -0.171 0.000 0.872 207 V CB 2.180 33.934 31.823 -0.115 0.000 0.998 207 V HN 0.520 nan 8.190 nan 0.000 0.423 208 L N 3.698 124.777 121.223 -0.239 0.000 2.312 208 L HA 0.459 4.799 4.340 0.000 0.000 0.281 208 L C -1.004 175.867 176.870 0.001 0.000 1.070 208 L CA -0.217 54.481 54.840 -0.236 0.000 0.805 208 L CB 1.251 43.026 42.059 -0.473 0.000 1.174 208 L HN 0.592 nan 8.230 nan 0.000 0.434 209 W N 4.353 125.497 121.300 -0.259 0.000 2.282 209 W HA 0.384 5.044 4.660 0.000 0.000 0.322 209 W C -2.134 174.226 176.519 -0.266 0.000 1.011 209 W CA -3.144 54.036 57.345 -0.276 0.000 1.392 209 W CB 0.175 29.452 29.460 -0.306 0.000 1.215 209 W HN 0.183 nan 8.180 nan 0.000 0.394 210 P HA -0.047 nan 4.420 nan 0.000 0.264 210 P C -0.125 176.882 177.300 -0.489 0.000 1.183 210 P CA 0.558 63.261 63.100 -0.661 0.000 0.763 210 P CB 0.102 31.160 31.700 -1.069 0.000 0.807 211 F N -1.322 118.608 119.950 -0.034 0.000 3.034 211 F HA -0.296 4.231 4.527 0.000 0.000 0.286 211 F C 1.008 176.956 175.800 0.246 0.000 0.804 211 F CA 1.053 59.058 58.000 0.008 0.000 1.161 211 F CB -2.341 36.643 39.000 -0.027 0.000 1.317 211 F HN 0.608 nan 8.300 nan 0.000 0.453 212 H N -1.677 117.493 119.070 0.168 0.000 1.785 212 H HA 0.557 5.113 4.556 0.000 0.000 0.156 212 H C 1.273 176.555 175.328 -0.077 0.000 1.015 212 H CA 0.424 56.527 56.048 0.092 0.000 1.056 212 H CB 1.256 31.171 29.762 0.254 0.000 0.903 212 H HN 0.257 nan 8.280 nan 0.000 0.313 213 G N 0.768 109.704 108.800 0.226 0.000 2.392 213 G HA2 0.336 4.296 3.960 0.000 0.000 0.260 213 G HA3 0.336 4.296 3.960 0.000 0.000 0.260 213 G C -1.944 172.912 174.900 -0.073 0.000 1.226 213 G CA 0.085 45.216 45.100 0.052 0.000 0.913 213 G HN 0.402 nan 8.290 nan 0.000 0.483 214 V N -0.419 119.391 119.914 -0.173 0.000 2.925 214 V HA 0.847 4.967 4.120 0.000 0.000 0.311 214 V C -1.681 174.250 176.094 -0.271 0.000 1.104 214 V CA -0.941 61.210 62.300 -0.248 0.000 0.954 214 V CB 1.890 33.520 31.823 -0.321 0.000 1.022 214 V HN 0.682 nan 8.190 nan 0.000 0.427 215 F N 3.191 122.879 119.950 -0.437 0.000 2.482 215 F HA 0.869 5.396 4.527 0.000 0.000 0.331 215 F C 0.702 176.328 175.800 -0.290 0.000 1.115 215 F CA -0.115 57.650 58.000 -0.391 0.000 0.955 215 F CB 2.329 41.014 39.000 -0.525 0.000 1.136 215 F HN 0.654 nan 8.300 nan 0.000 0.452 216 G N 0.726 109.460 108.800 -0.111 0.000 2.519 216 G HA2 0.549 4.509 3.960 0.000 0.000 0.307 216 G HA3 0.549 4.509 3.960 0.000 0.000 0.307 216 G C -1.669 173.212 174.900 -0.032 0.000 1.266 216 G CA -0.763 44.286 45.100 -0.084 0.000 0.970 216 G HN 0.602 nan 8.290 nan 0.000 0.481 217 S N -0.886 114.809 115.700 -0.009 0.000 2.548 217 S HA 0.918 5.388 4.470 0.000 0.000 0.286 217 S C -0.006 174.623 174.600 0.048 0.000 1.098 217 S CA 0.165 58.372 58.200 0.011 0.000 0.930 217 S CB 1.651 64.848 63.200 -0.006 0.000 1.070 217 S HN 1.749 nan 8.310 nan 0.000 0.480 218 G N 2.430 111.275 108.800 0.075 0.000 2.559 218 G HA2 0.526 4.486 3.960 0.000 0.000 0.291 218 G HA3 0.526 4.486 3.960 0.000 0.000 0.291 218 G C -2.882 172.083 174.900 0.108 0.000 1.424 218 G CA -0.874 44.281 45.100 0.092 0.000 0.786 218 G HN 0.408 nan 8.290 nan 0.000 0.485 219 P HA 0.097 nan 4.420 nan 0.000 0.222 219 P C 0.833 178.198 177.300 0.109 0.000 1.153 219 P CA 1.306 64.463 63.100 0.094 0.000 0.798 219 P CB 0.280 32.021 31.700 0.068 0.000 0.796 220 T N -4.717 109.909 114.554 0.121 0.000 2.864 220 T HA 0.427 4.777 4.350 0.000 0.000 0.299 220 T C 1.028 175.833 174.700 0.175 0.000 1.166 220 T CA -0.821 61.363 62.100 0.139 0.000 1.007 220 T CB 0.960 69.882 68.868 0.089 0.000 1.219 220 T HN -0.223 nan 8.240 nan 0.000 0.506 221 L N 0.395 121.743 121.223 0.208 0.000 2.012 221 L HA -0.088 4.252 4.340 0.000 0.000 0.210 221 L C 2.354 179.351 176.870 0.211 0.000 1.073 221 L CA 1.709 56.678 54.840 0.215 0.000 0.748 221 L CB -0.522 41.663 42.059 0.211 0.000 0.891 221 L HN 0.715 nan 8.230 nan 0.000 0.431 222 D N -0.294 120.203 120.400 0.161 0.000 2.117 222 D HA -0.172 4.468 4.640 0.000 0.000 0.197 222 D C 2.191 178.609 176.300 0.198 0.000 0.987 222 D CA 1.050 55.143 54.000 0.155 0.000 0.829 222 D CB -0.049 40.805 40.800 0.090 0.000 0.961 222 D HN 0.366 nan 8.370 nan 0.000 0.460 223 E N -0.172 120.122 120.200 0.157 0.000 2.110 223 E HA -0.111 4.239 4.350 0.000 0.000 0.193 223 E C 1.932 178.631 176.600 0.165 0.000 0.988 223 E CA 1.146 57.634 56.400 0.145 0.000 0.804 223 E CB 0.030 29.797 29.700 0.112 0.000 0.745 223 E HN 0.259 nan 8.360 nan 0.000 0.458 224 T N 0.789 115.451 114.554 0.179 0.000 2.770 224 T HA -0.106 4.244 4.350 0.000 0.000 0.263 224 T C 1.539 176.345 174.700 0.178 0.000 1.039 224 T CA 0.693 62.886 62.100 0.155 0.000 1.142 224 T CB -0.418 68.540 68.868 0.151 0.000 0.868 224 T HN 0.159 nan 8.240 nan 0.000 0.435 225 F N 2.147 122.171 119.950 0.123 0.000 2.095 225 F HA -0.054 4.473 4.527 0.000 0.000 0.298 225 F C 2.430 178.333 175.800 0.172 0.000 1.104 225 F CA 1.532 59.633 58.000 0.168 0.000 1.232 225 F CB -0.635 38.466 39.000 0.168 0.000 0.987 225 F HN 0.199 nan 8.300 nan 0.000 0.475 226 G N 0.267 109.304 108.800 0.394 0.000 2.422 226 G HA2 -0.277 3.683 3.960 0.000 0.000 0.218 226 G HA3 -0.277 3.683 3.960 0.000 0.000 0.218 226 G C 1.529 176.523 174.900 0.157 0.000 1.146 226 G CA 0.892 46.164 45.100 0.286 0.000 0.769 226 G HN 0.432 nan 8.290 nan 0.000 0.547 227 L N 0.810 122.104 121.223 0.119 0.000 1.989 227 L HA -0.004 4.336 4.340 0.000 0.000 0.211 227 L C 2.673 179.522 176.870 -0.035 0.000 1.071 227 L CA 1.577 56.466 54.840 0.082 0.000 0.749 227 L CB -0.490 41.604 42.059 0.058 0.000 0.890 227 L HN 0.264 nan 8.230 nan 0.000 0.431 228 I N -0.438 120.048 120.570 -0.139 0.000 2.226 228 I HA -0.267 3.903 4.170 0.000 0.000 0.245 228 I C 2.220 178.148 176.117 -0.315 0.000 1.100 228 I CA 1.554 62.661 61.300 -0.321 0.000 1.374 228 I CB -0.529 37.203 38.000 -0.447 0.000 1.057 228 I HN 0.351 nan 8.210 nan 0.000 0.413 229 D N 0.545 120.853 120.400 -0.154 0.000 2.149 229 D HA -0.161 4.479 4.640 0.000 0.000 0.198 229 D C 2.118 178.480 176.300 0.103 0.000 0.990 229 D CA 1.539 55.600 54.000 0.101 0.000 0.839 229 D CB 0.018 40.967 40.800 0.249 0.000 0.948 229 D HN 0.195 nan 8.370 nan 0.000 0.460 230 T N -0.266 114.354 114.554 0.110 0.000 2.674 230 T HA -0.099 4.251 4.350 0.000 0.000 0.265 230 T C 1.945 176.764 174.700 0.198 0.000 1.039 230 T CA 1.756 63.960 62.100 0.174 0.000 1.150 230 T CB -0.535 68.477 68.868 0.239 0.000 0.864 230 T HN 0.236 nan 8.240 nan 0.000 0.427 231 A N 1.383 124.278 122.820 0.126 0.000 1.902 231 A HA -0.138 4.182 4.320 0.000 0.000 0.217 231 A C 2.197 179.776 177.584 -0.009 0.000 1.181 231 A CA 2.072 54.127 52.037 0.030 0.000 0.623 231 A CB -0.586 18.193 19.000 -0.368 0.000 0.818 231 A HN 0.498 nan 8.150 nan 0.000 0.443 232 E N 0.172 120.311 120.200 -0.102 0.000 2.152 232 E HA -0.173 4.177 4.350 0.000 0.000 0.192 232 E C 1.909 178.527 176.600 0.031 0.000 0.983 232 E CA 1.682 58.016 56.400 -0.109 0.000 0.818 232 E CB -0.156 29.357 29.700 -0.311 0.000 0.758 232 E HN 0.451 nan 8.360 nan 0.000 0.467 233 K N 0.080 120.530 120.400 0.082 0.000 2.057 233 K HA -0.032 4.288 4.320 0.000 0.000 0.206 233 K C 2.228 178.867 176.600 0.066 0.000 1.050 233 K CA 1.688 58.032 56.287 0.094 0.000 0.935 233 K CB -0.944 31.622 32.500 0.109 0.000 0.715 233 K HN 0.096 nan 8.250 nan 0.000 0.439 234 S N -0.399 115.353 115.700 0.086 0.000 2.356 234 S HA -0.121 4.349 4.470 0.000 0.000 0.223 234 S C 1.980 176.596 174.600 0.027 0.000 1.032 234 S CA 1.434 59.679 58.200 0.075 0.000 1.005 234 S CB -0.649 62.645 63.200 0.156 0.000 0.867 234 S HN 0.469 nan 8.310 nan 0.000 0.449 235 A N 0.904 123.748 122.820 0.039 0.000 1.908 235 A HA -0.200 4.120 4.320 0.000 0.000 0.218 235 A C 2.177 179.750 177.584 -0.018 0.000 1.181 235 A CA 1.966 54.011 52.037 0.013 0.000 0.627 235 A CB -1.000 18.027 19.000 0.044 0.000 0.818 235 A HN 0.753 nan 8.150 nan 0.000 0.445 236 Q N -0.292 119.512 119.800 0.007 0.000 2.084 236 Q HA -0.142 4.198 4.340 0.000 0.000 0.202 236 Q C 1.989 177.966 176.000 -0.037 0.000 0.978 236 Q CA 2.032 57.839 55.803 0.007 0.000 0.844 236 Q CB -0.233 28.531 28.738 0.043 0.000 0.898 236 Q HN 0.419 nan 8.270 nan 0.000 0.426 237 V N 1.144 121.029 119.914 -0.047 0.000 2.295 237 V HA -0.299 3.821 4.120 0.000 0.000 0.246 237 V C 2.385 178.371 176.094 -0.180 0.000 1.049 237 V CA 1.687 63.937 62.300 -0.082 0.000 1.024 237 V CB -0.555 31.235 31.823 -0.055 0.000 0.648 237 V HN 0.403 nan 8.190 nan 0.000 0.447 238 L N -0.517 120.551 121.223 -0.257 0.000 2.042 238 L HA -0.170 4.170 4.340 0.000 0.000 0.210 238 L C 2.487 178.948 176.870 -0.682 0.000 1.076 238 L CA 1.202 55.678 54.840 -0.606 0.000 0.749 238 L CB -0.713 40.988 42.059 -0.597 0.000 0.893 238 L HN 0.200 nan 8.230 nan 0.000 0.432 239 V N -0.051 119.690 119.914 -0.287 0.000 2.332 239 V HA -0.310 3.810 4.120 0.000 0.000 0.248 239 V C 2.506 178.559 176.094 -0.068 0.000 1.055 239 V CA 1.807 64.049 62.300 -0.096 0.000 1.038 239 V CB -0.535 31.288 31.823 0.001 0.000 0.651 239 V HN 0.427 nan 8.190 nan 0.000 0.450 240 K N -0.358 119.988 120.400 -0.089 0.000 2.026 240 K HA -0.145 4.175 4.320 0.000 0.000 0.208 240 K C 2.077 178.642 176.600 -0.059 0.000 1.048 240 K CA 1.557 57.810 56.287 -0.056 0.000 0.929 240 K CB -0.462 32.004 32.500 -0.057 0.000 0.713 240 K HN 0.329 nan 8.250 nan 0.000 0.439 241 V N 0.798 120.635 119.914 -0.129 0.000 2.295 241 V HA -0.267 3.853 4.120 0.000 0.000 0.246 241 V C 2.013 178.148 176.094 0.069 0.000 1.049 241 V CA 1.691 63.941 62.300 -0.083 0.000 1.024 241 V CB -0.658 31.079 31.823 -0.143 0.000 0.648 241 V HN 0.329 nan 8.190 nan 0.000 0.447 242 Y N 0.106 120.414 120.300 0.013 0.000 2.224 242 Y HA -0.202 4.348 4.550 0.000 0.000 0.289 242 Y C 2.823 178.738 175.900 0.025 0.000 1.146 242 Y CA 0.852 58.964 58.100 0.021 0.000 1.182 242 Y CB -0.248 38.218 38.460 0.010 0.000 0.983 242 Y HN 0.219 nan 8.280 nan 0.000 0.524 243 S N 0.067 115.865 115.700 0.163 0.000 2.423 243 S HA -0.133 4.337 4.470 0.000 0.000 0.231 243 S C 1.618 176.265 174.600 0.077 0.000 1.014 243 S CA 0.985 59.243 58.200 0.097 0.000 0.965 243 S CB -0.224 63.011 63.200 0.059 0.000 0.785 243 S HN 0.428 nan 8.310 nan 0.000 0.495 244 M N 0.351 119.994 119.600 0.072 0.000 2.618 244 M HA 0.159 4.639 4.480 0.000 0.000 0.240 244 M C 1.462 177.831 176.300 0.116 0.000 1.123 244 M CA 0.450 55.786 55.300 0.060 0.000 1.060 244 M CB 0.231 32.831 32.600 -0.000 0.000 1.535 244 M HN 0.495 nan 8.290 nan 0.000 0.507 245 G N 0.253 109.140 108.800 0.144 0.000 2.179 245 G HA2 -0.039 3.921 3.960 0.000 0.000 0.220 245 G HA3 -0.039 3.921 3.960 0.000 0.000 0.220 245 G C 0.368 175.394 174.900 0.210 0.000 0.990 245 G CA -0.284 44.917 45.100 0.168 0.000 0.646 245 G HN 0.907 nan 8.290 nan 0.000 0.517 246 G N -1.028 107.919 108.800 0.245 0.000 2.541 246 G HA2 0.278 4.238 3.960 0.000 0.000 0.686 246 G HA3 0.278 4.238 3.960 0.000 0.000 0.686 246 G C -0.133 174.956 174.900 0.314 0.000 1.286 246 G CA -0.125 45.147 45.100 0.288 0.000 0.894 246 G HN 1.010 nan 8.290 nan 0.000 0.575 247 M N 0.253 120.026 119.600 0.288 0.000 2.219 247 M HA 0.284 4.764 4.480 0.000 0.000 0.353 247 M C 0.770 177.322 176.300 0.420 0.000 1.304 247 M CA 0.068 55.529 55.300 0.268 0.000 1.115 247 M CB 0.536 33.252 32.600 0.192 0.000 1.664 247 M HN 0.618 nan 8.290 nan 0.000 0.459 248 W N 0.828 122.151 121.300 0.039 0.000 2.704 248 W HA 0.089 4.749 4.660 0.000 0.000 0.266 248 W C 0.853 177.389 176.519 0.027 0.000 1.266 248 W CA 0.100 57.463 57.345 0.029 0.000 1.377 248 W CB -0.033 29.442 29.460 0.024 0.000 1.082 248 W HN 0.484 nan 8.180 nan 0.000 0.608 249 Q N -0.922 119.025 119.800 0.244 0.000 2.511 249 Q HA 0.656 4.997 4.340 0.000 0.000 0.289 249 Q C -0.970 175.092 176.000 0.104 0.000 1.021 249 Q CA -0.436 55.454 55.803 0.145 0.000 0.785 249 Q CB 2.801 31.612 28.738 0.121 0.000 1.472 249 Q HN -0.135 nan 8.270 nan 0.000 0.411 250 T N -0.583 114.020 114.554 0.082 0.000 2.693 250 T HA 0.515 4.865 4.350 0.000 0.000 0.304 250 T C -1.108 173.628 174.700 0.060 0.000 1.471 250 T CA -0.707 61.435 62.100 0.070 0.000 0.993 250 T CB 1.077 69.995 68.868 0.084 0.000 1.554 250 T HN 0.543 nan 8.240 nan 0.000 0.496 251 I N 3.391 123.995 120.570 0.058 0.000 2.533 251 I HA 0.254 4.424 4.170 0.000 0.000 0.284 251 I C 1.196 177.350 176.117 0.062 0.000 1.109 251 I CA -0.283 61.048 61.300 0.052 0.000 1.412 251 I CB 1.034 39.061 38.000 0.045 0.000 1.396 251 I HN 0.661 nan 8.210 nan 0.000 0.543 252 S N 6.494 122.225 115.700 0.052 0.000 2.614 252 S HA 0.237 4.707 4.470 0.000 0.000 0.265 252 S C 1.187 175.823 174.600 0.059 0.000 1.303 252 S CA -0.638 57.594 58.200 0.054 0.000 1.000 252 S CB 1.577 64.803 63.200 0.043 0.000 0.935 252 S HN 0.757 nan 8.310 nan 0.000 0.551 253 R N 0.558 121.097 120.500 0.065 0.000 2.083 253 R HA -0.154 4.186 4.340 0.000 0.000 0.237 253 R C 1.639 177.967 176.300 0.047 0.000 1.137 253 R CA 2.071 58.214 56.100 0.072 0.000 0.951 253 R CB -0.625 29.718 30.300 0.072 0.000 0.851 253 R HN 0.808 nan 8.270 nan 0.000 0.434 254 E N 0.445 120.667 120.200 0.036 0.000 2.153 254 E HA -0.157 4.193 4.350 0.000 0.000 0.194 254 E C 1.820 178.429 176.600 0.014 0.000 0.988 254 E CA 1.426 57.840 56.400 0.024 0.000 0.811 254 E CB 0.020 29.733 29.700 0.021 0.000 0.746 254 E HN 0.484 nan 8.360 nan 0.000 0.466 255 E N -0.086 120.124 120.200 0.017 0.000 2.072 255 E HA -0.115 4.235 4.350 0.000 0.000 0.191 255 E C 1.997 178.591 176.600 -0.010 0.000 0.985 255 E CA 0.664 57.069 56.400 0.008 0.000 0.801 255 E CB -0.074 29.635 29.700 0.015 0.000 0.750 255 E HN 0.210 nan 8.360 nan 0.000 0.452 256 L N 0.672 121.887 121.223 -0.013 0.000 2.046 256 L HA -0.208 4.132 4.340 0.000 0.000 0.208 256 L C 2.399 179.215 176.870 -0.090 0.000 1.077 256 L CA 0.982 55.779 54.840 -0.071 0.000 0.747 256 L CB -0.360 41.677 42.059 -0.037 0.000 0.896 256 L HN 0.183 nan 8.230 nan 0.000 0.432 257 I N -0.199 120.349 120.570 -0.036 0.000 2.179 257 I HA -0.301 3.869 4.170 0.000 0.000 0.242 257 I C 2.793 178.893 176.117 -0.028 0.000 1.088 257 I CA 1.242 62.525 61.300 -0.029 0.000 1.357 257 I CB -0.456 37.544 38.000 -0.000 0.000 1.051 257 I HN 0.210 nan 8.210 nan 0.000 0.409 258 A N 0.558 123.368 122.820 -0.016 0.000 1.933 258 A HA -0.215 4.105 4.320 0.000 0.000 0.218 258 A C 2.252 179.835 177.584 -0.001 0.000 1.175 258 A CA 1.507 53.538 52.037 -0.010 0.000 0.628 258 A CB -0.770 18.228 19.000 -0.004 0.000 0.814 258 A HN 0.389 nan 8.150 nan 0.000 0.444 259 L N 0.094 121.318 121.223 0.001 0.000 2.017 259 L HA -0.031 4.309 4.340 0.000 0.000 0.208 259 L C 2.427 179.343 176.870 0.076 0.000 1.073 259 L CA 2.381 57.254 54.840 0.054 0.000 0.745 259 L CB -1.057 40.987 42.059 -0.024 0.000 0.894 259 L HN 0.301 nan 8.230 nan 0.000 0.432 260 G N -0.806 107.971 108.800 -0.039 0.000 2.446 260 G HA2 -0.293 3.667 3.960 0.000 0.000 0.217 260 G HA3 -0.293 3.667 3.960 0.000 0.000 0.217 260 G C 1.693 176.597 174.900 0.007 0.000 1.168 260 G CA 0.986 46.057 45.100 -0.047 0.000 0.771 260 G HN 0.413 nan 8.290 nan 0.000 0.551 261 K N -0.131 120.264 120.400 -0.008 0.000 2.032 261 K HA -0.110 4.210 4.320 0.000 0.000 0.209 261 K C 2.590 179.167 176.600 -0.038 0.000 1.048 261 K CA 1.340 57.617 56.287 -0.017 0.000 0.927 261 K CB -0.136 32.351 32.500 -0.022 0.000 0.712 261 K HN 0.138 nan 8.250 nan 0.000 0.441 262 R N 0.645 121.111 120.500 -0.056 0.000 2.091 262 R HA -0.104 4.236 4.340 0.000 0.000 0.238 262 R C 1.406 177.506 176.300 -0.334 0.000 1.136 262 R CA 1.618 57.600 56.100 -0.197 0.000 0.959 262 R CB -0.402 29.754 30.300 -0.240 0.000 0.856 262 R HN 0.123 nan 8.270 nan 0.000 0.437 263 F N -0.303 119.612 119.950 -0.058 0.000 2.732 263 F HA 0.321 4.848 4.527 0.000 0.000 0.303 263 F C 1.327 177.099 175.800 -0.047 0.000 1.110 263 F CA 0.498 58.465 58.000 -0.055 0.000 1.355 263 F CB 0.481 39.438 39.000 -0.071 0.000 1.081 263 F HN 0.301 nan 8.300 nan 0.000 0.565 264 G N 1.610 110.444 108.800 0.057 0.000 2.273 264 G HA2 -0.187 3.773 3.960 0.000 0.000 0.280 264 G HA3 -0.187 3.773 3.960 0.000 0.000 0.280 264 G C -0.113 174.811 174.900 0.041 0.000 1.047 264 G CA 0.307 45.425 45.100 0.030 0.000 0.869 264 G HN 0.493 nan 8.290 nan 0.000 0.502 265 V N -3.490 116.447 119.914 0.038 0.000 2.815 265 V HA 0.926 5.046 4.120 0.000 0.000 0.314 265 V C 0.245 176.338 176.094 -0.003 0.000 1.064 265 V CA -0.512 61.797 62.300 0.015 0.000 0.952 265 V CB 2.222 34.041 31.823 -0.007 0.000 1.020 265 V HN 0.355 nan 8.190 nan 0.000 0.439 266 T N 4.854 119.414 114.554 0.011 0.000 2.832 266 T HA 0.496 4.846 4.350 0.000 0.000 0.313 266 T C -2.530 172.193 174.700 0.039 0.000 1.035 266 T CA -0.686 61.427 62.100 0.021 0.000 0.950 266 T CB 0.658 69.547 68.868 0.035 0.000 0.984 266 T HN 0.736 nan 8.240 nan 0.000 0.486 267 P HA 0.178 nan 4.420 nan 0.000 0.271 267 P C -0.013 177.445 177.300 0.264 0.000 1.216 267 P CA -0.926 62.208 63.100 0.056 0.000 0.776 267 P CB 0.437 32.021 31.700 -0.193 0.000 0.881 268 L N 2.750 124.253 121.223 0.468 0.000 2.700 268 L HA -0.032 4.308 4.340 0.000 0.000 0.276 268 L C 1.399 178.449 176.870 0.299 0.000 1.200 268 L CA 0.568 55.620 54.840 0.354 0.000 0.951 268 L CB -0.523 41.737 42.059 0.335 0.000 1.226 268 L HN 0.566 nan 8.230 nan 0.000 0.489 269 A N 3.312 126.241 122.820 0.181 0.000 1.902 269 A HA -0.179 4.141 4.320 0.000 0.000 0.217 269 A C 2.198 179.857 177.584 0.125 0.000 1.181 269 A CA 1.855 53.977 52.037 0.141 0.000 0.623 269 A CB -0.854 18.203 19.000 0.094 0.000 0.818 269 A HN 1.000 nan 8.150 nan 0.000 0.443 270 S N 0.143 115.903 115.700 0.100 0.000 2.382 270 S HA 0.031 4.501 4.470 0.000 0.000 0.228 270 S C 2.043 176.673 174.600 0.050 0.000 1.027 270 S CA 1.344 59.582 58.200 0.064 0.000 0.991 270 S CB -0.620 62.608 63.200 0.047 0.000 0.823 270 S HN 0.888 nan 8.310 nan 0.000 0.469 271 A N 1.130 123.971 122.820 0.034 0.000 1.970 271 A HA 0.287 4.607 4.320 0.000 0.000 0.216 271 A C 2.150 179.814 177.584 0.133 0.000 1.170 271 A CA 1.015 53.019 52.037 -0.055 0.000 0.645 271 A CB -0.665 18.061 19.000 -0.456 0.000 0.816 271 A HN 0.465 nan 8.150 nan 0.000 0.447 272 L N 0.108 121.502 121.223 0.287 0.000 2.156 272 L HA -0.050 4.290 4.340 0.000 0.000 0.208 272 L C 2.664 179.632 176.870 0.163 0.000 1.095 272 L CA 2.083 57.104 54.840 0.303 0.000 0.770 272 L CB -0.423 41.798 42.059 0.271 0.000 0.914 272 L HN 0.435 nan 8.230 nan 0.000 0.439 273 S N -1.045 114.726 115.700 0.119 0.000 2.447 273 S HA -0.053 4.417 4.470 0.000 0.000 0.233 273 S C 1.146 175.786 174.600 0.066 0.000 1.006 273 S CA 0.135 58.383 58.200 0.080 0.000 0.957 273 S CB -0.459 62.780 63.200 0.064 0.000 0.773 273 S HN 0.314 nan 8.310 nan 0.000 0.507 274 L N 0.000 121.264 121.223 0.068 0.000 2.949 274 L HA 0.000 4.340 4.340 0.000 0.000 0.249 274 L CA 0.000 54.871 54.840 0.051 0.000 0.813 274 L CB 0.000 42.083 42.059 0.039 0.000 0.961 274 L HN 0.000 nan 8.230 nan 0.000 0.502