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 2x23_1_A DATA FIRST_RESID 2 DATA SEQUENCE TGLLDGKRIL VSGIITDSSI AFHIARVAQE QGAQLVLTGF DRLRLIQRIT DATA SEQUENCE DRLPAKAPLL ELDVQNEEHL ASLAGRVTEA IGAGNKLDGV VHSIGFMPQT DATA SEQUENCE GMGINPFFDA PYADVSKGIH ISAYSYASMA KALLPIMNPG GSIVGMDFDP DATA SEQUENCE SRAMPAYNWM TVAKSALESV NRFVAREAGK YGVRSNLVAA GPIRTLAMSA DATA SEQUENCE IVGGALGEEA GAQIQLLEEG WDQRAPIGWN MKDATPVAKT VCALLSDWLP DATA SEQUENCE ATTGDIIYAD GGAHTQLL 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.729 174.700 0.048 0.000 1.109 2 T CA 0.000 62.126 62.100 0.044 0.000 1.349 2 T CB 0.000 68.886 68.868 0.029 0.000 0.612 3 G N 2.342 111.168 108.800 0.043 0.000 2.491 3 G HA2 0.443 4.402 3.960 -0.002 0.000 0.242 3 G HA3 0.443 4.402 3.960 -0.002 0.000 0.242 3 G C 0.928 175.871 174.900 0.072 0.000 1.266 3 G CA 0.037 45.164 45.100 0.045 0.000 0.844 3 G HN 0.495 nan 8.290 nan 0.000 0.571 4 L N 1.362 122.632 121.223 0.079 0.000 2.127 4 L HA 0.047 4.386 4.340 -0.002 0.000 0.211 4 L C 1.859 178.806 176.870 0.128 0.000 1.089 4 L CA 1.608 56.525 54.840 0.129 0.000 0.757 4 L CB -0.047 42.078 42.059 0.110 0.000 0.899 4 L HN 0.512 nan 8.230 nan 0.000 0.434 5 L N -0.976 120.295 121.223 0.080 0.000 3.168 5 L HA 0.251 4.590 4.340 -0.002 0.000 0.277 5 L C -0.326 176.568 176.870 0.040 0.000 1.245 5 L CA -0.615 54.261 54.840 0.060 0.000 1.035 5 L CB -0.042 42.045 42.059 0.047 0.000 1.399 5 L HN -0.032 nan 8.230 nan 0.000 0.580 6 D N 1.530 121.956 120.400 0.044 0.000 2.531 6 D HA 0.211 4.850 4.640 -0.002 0.000 0.239 6 D C 1.344 177.657 176.300 0.021 0.000 1.144 6 D CA 1.770 55.788 54.000 0.030 0.000 0.869 6 D CB 1.107 41.928 40.800 0.035 0.000 1.160 6 D HN 0.412 nan 8.370 nan 0.000 0.484 7 G N 2.523 111.330 108.800 0.013 0.000 2.205 7 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.261 7 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.261 7 G C 0.449 175.352 174.900 0.005 0.000 0.980 7 G CA 0.173 45.277 45.100 0.007 0.000 0.632 7 G HN 0.510 nan 8.290 nan 0.000 0.533 8 K N 0.655 121.060 120.400 0.008 0.000 2.218 8 K HA 0.482 4.801 4.320 -0.002 0.000 0.276 8 K C 0.393 176.994 176.600 0.002 0.000 1.022 8 K CA -0.409 55.881 56.287 0.006 0.000 0.946 8 K CB 0.740 33.247 32.500 0.012 0.000 1.000 8 K HN 0.224 nan 8.250 nan 0.000 0.468 9 R N 2.911 123.411 120.500 -0.001 0.000 2.255 9 R HA 0.453 4.792 4.340 -0.002 0.000 0.326 9 R C -0.413 175.885 176.300 -0.003 0.000 0.986 9 R CA -0.389 55.709 56.100 -0.004 0.000 0.847 9 R CB 0.707 31.004 30.300 -0.006 0.000 1.111 9 R HN 0.465 nan 8.270 nan 0.000 0.452 10 I N 3.892 124.460 120.570 -0.004 0.000 2.533 10 I HA 0.271 4.440 4.170 -0.002 0.000 0.290 10 I C -0.743 175.372 176.117 -0.003 0.000 1.056 10 I CA -0.915 60.385 61.300 -0.000 0.000 1.057 10 I CB 2.263 40.266 38.000 0.006 0.000 1.240 10 I HN 0.399 nan 8.210 nan 0.000 0.423 11 L N 7.425 128.648 121.223 -0.001 0.000 2.292 11 L HA 0.604 4.943 4.340 -0.002 0.000 0.284 11 L C -1.048 175.829 176.870 0.010 0.000 1.065 11 L CA -0.373 54.466 54.840 -0.000 0.000 0.806 11 L CB 1.148 43.204 42.059 -0.004 0.000 1.175 11 L HN 0.369 nan 8.230 nan 0.000 0.431 12 V N 4.590 124.509 119.914 0.007 0.000 2.407 12 V HA 0.423 4.542 4.120 -0.002 0.000 0.291 12 V C 0.032 176.136 176.094 0.017 0.000 1.018 12 V CA -0.419 61.891 62.300 0.017 0.000 0.842 12 V CB 1.521 33.348 31.823 0.005 0.000 0.996 12 V HN 0.915 nan 8.190 nan 0.000 0.426 13 S N 2.815 118.526 115.700 0.019 0.000 2.687 13 S HA 0.836 5.305 4.470 -0.002 0.000 0.283 13 S C 0.897 175.503 174.600 0.011 0.000 1.170 13 S CA 0.183 58.385 58.200 0.003 0.000 1.008 13 S CB 1.720 64.899 63.200 -0.035 0.000 1.026 13 S HN 2.109 nan 8.310 nan 0.000 0.541 14 G N 0.185 108.997 108.800 0.020 0.000 2.163 14 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.213 14 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.213 14 G C -0.082 174.865 174.900 0.078 0.000 0.991 14 G CA -0.216 44.905 45.100 0.035 0.000 0.653 14 G HN 0.783 nan 8.290 nan 0.000 0.518 15 I N 0.681 121.304 120.570 0.088 0.000 2.517 15 I HA 0.352 4.521 4.170 -0.002 0.000 0.285 15 I C 1.363 177.540 176.117 0.100 0.000 1.106 15 I CA 0.037 61.408 61.300 0.119 0.000 1.402 15 I CB 1.073 39.160 38.000 0.144 0.000 1.399 15 I HN 0.142 nan 8.210 nan 0.000 0.535 16 I N 4.506 125.129 120.570 0.089 0.000 4.706 16 I HA 0.058 4.227 4.170 -0.002 0.000 0.321 16 I C 0.712 176.843 176.117 0.023 0.000 1.249 16 I CA 0.673 62.010 61.300 0.061 0.000 1.321 16 I CB 0.802 38.847 38.000 0.075 0.000 1.342 16 I HN 0.695 nan 8.210 nan 0.000 0.463 17 T N -2.729 111.827 114.554 0.003 0.000 2.804 17 T HA 0.323 4.672 4.350 -0.002 0.000 0.290 17 T C 0.161 174.741 174.700 -0.200 0.000 1.099 17 T CA 0.099 62.154 62.100 -0.075 0.000 1.011 17 T CB 1.198 70.027 68.868 -0.064 0.000 1.291 17 T HN 0.117 nan 8.240 nan 0.000 0.523 18 D N -0.223 119.934 120.400 -0.405 0.000 2.363 18 D HA 0.084 4.723 4.640 -0.002 0.000 0.226 18 D C 1.336 177.335 176.300 -0.501 0.000 1.020 18 D CA 0.101 53.528 54.000 -0.956 0.000 0.892 18 D CB -0.300 39.801 40.800 -1.166 0.000 0.900 18 D HN 0.341 nan 8.370 nan 0.000 0.531 19 S N -0.710 114.900 115.700 -0.151 0.000 2.524 19 S HA 0.066 4.535 4.470 -0.002 0.000 0.216 19 S C 0.695 175.388 174.600 0.156 0.000 0.987 19 S CA -0.405 57.831 58.200 0.059 0.000 0.909 19 S CB -0.012 63.197 63.200 0.016 0.000 0.781 19 S HN 0.171 nan 8.310 nan 0.000 0.521 20 S N 1.757 117.527 115.700 0.117 0.000 2.558 20 S HA 0.124 4.593 4.470 -0.002 0.000 0.293 20 S C 1.403 176.171 174.600 0.280 0.000 1.292 20 S CA -0.115 58.186 58.200 0.169 0.000 1.063 20 S CB 0.174 63.467 63.200 0.155 0.000 0.831 20 S HN 0.298 nan 8.310 nan 0.000 0.499 21 I N 2.445 123.139 120.570 0.205 0.000 2.264 21 I HA -0.260 3.909 4.170 -0.002 0.000 0.248 21 I C 2.467 178.714 176.117 0.217 0.000 1.111 21 I CA 1.406 62.832 61.300 0.211 0.000 1.382 21 I CB -0.465 37.619 38.000 0.139 0.000 1.060 21 I HN 0.800 nan 8.210 nan 0.000 0.418 22 A N 0.345 123.269 122.820 0.173 0.000 1.972 22 A HA -0.261 4.058 4.320 -0.002 0.000 0.219 22 A C 2.201 179.864 177.584 0.132 0.000 1.169 22 A CA 1.393 53.510 52.037 0.132 0.000 0.635 22 A CB -0.897 18.164 19.000 0.102 0.000 0.810 22 A HN 0.480 nan 8.150 nan 0.000 0.446 23 F N 0.101 120.060 119.950 0.016 0.000 2.113 23 F HA -0.170 4.356 4.527 -0.002 0.000 0.297 23 F C 2.525 178.230 175.800 -0.157 0.000 1.103 23 F CA 2.064 60.009 58.000 -0.093 0.000 1.248 23 F CB -0.234 38.663 39.000 -0.172 0.000 0.999 23 F HN 0.364 nan 8.300 nan 0.000 0.475 24 H N 0.206 119.418 119.070 0.236 0.000 2.353 24 H HA -0.118 4.437 4.556 -0.002 0.000 0.300 24 H C 2.466 177.803 175.328 0.015 0.000 1.090 24 H CA 2.050 58.168 56.048 0.117 0.000 1.327 24 H CB -0.550 29.295 29.762 0.138 0.000 1.383 24 H HN 0.336 nan 8.280 nan 0.000 0.508 25 I N 0.951 121.598 120.570 0.130 0.000 2.118 25 I HA -0.297 3.872 4.170 -0.002 0.000 0.241 25 I C 2.925 179.031 176.117 -0.019 0.000 1.070 25 I CA 1.194 62.529 61.300 0.059 0.000 1.327 25 I CB -0.416 37.626 38.000 0.070 0.000 1.034 25 I HN 0.160 nan 8.210 nan 0.000 0.405 26 A N 0.636 123.404 122.820 -0.087 0.000 1.917 26 A HA -0.292 4.027 4.320 -0.002 0.000 0.219 26 A C 2.462 179.918 177.584 -0.213 0.000 1.182 26 A CA 2.208 54.146 52.037 -0.164 0.000 0.633 26 A CB -0.760 18.093 19.000 -0.244 0.000 0.819 26 A HN 0.416 nan 8.150 nan 0.000 0.448 27 R N -0.524 119.794 120.500 -0.303 0.000 2.066 27 R HA -0.081 4.258 4.340 -0.002 0.000 0.232 27 R C 1.960 178.197 176.300 -0.104 0.000 1.131 27 R CA 1.821 57.763 56.100 -0.263 0.000 0.955 27 R CB -0.418 29.709 30.300 -0.288 0.000 0.851 27 R HN 0.303 nan 8.270 nan 0.000 0.432 28 V N 1.277 121.164 119.914 -0.044 0.000 2.358 28 V HA -0.193 3.926 4.120 -0.002 0.000 0.246 28 V C 2.539 178.630 176.094 -0.005 0.000 1.047 28 V CA 1.820 64.120 62.300 0.001 0.000 1.035 28 V CB -0.741 31.105 31.823 0.038 0.000 0.658 28 V HN 0.545 nan 8.190 nan 0.000 0.452 29 A N -0.563 122.248 122.820 -0.014 0.000 1.883 29 A HA -0.300 4.019 4.320 -0.002 0.000 0.217 29 A C 2.196 179.770 177.584 -0.017 0.000 1.186 29 A CA 2.053 54.086 52.037 -0.007 0.000 0.624 29 A CB -0.494 18.500 19.000 -0.010 0.000 0.822 29 A HN 0.629 nan 8.150 nan 0.000 0.444 30 Q N -0.683 119.092 119.800 -0.043 0.000 2.084 30 Q HA -0.195 4.144 4.340 -0.002 0.000 0.202 30 Q C 1.939 177.923 176.000 -0.026 0.000 0.978 30 Q CA 1.502 57.280 55.803 -0.042 0.000 0.844 30 Q CB -0.226 28.471 28.738 -0.068 0.000 0.898 30 Q HN 0.762 nan 8.270 nan 0.000 0.426 31 E N 0.368 120.552 120.200 -0.025 0.000 2.209 31 E HA -0.182 4.167 4.350 -0.002 0.000 0.196 31 E C 1.382 177.983 176.600 0.002 0.000 0.993 31 E CA 0.730 57.124 56.400 -0.010 0.000 0.819 31 E CB 0.163 29.860 29.700 -0.005 0.000 0.745 31 E HN 0.241 nan 8.360 nan 0.000 0.477 32 Q N -0.904 118.899 119.800 0.007 0.000 2.222 32 Q HA 0.124 4.463 4.340 -0.002 0.000 0.206 32 Q C 0.857 176.870 176.000 0.021 0.000 0.877 32 Q CA 0.554 56.369 55.803 0.020 0.000 0.958 32 Q CB 1.303 30.059 28.738 0.031 0.000 1.075 32 Q HN 0.400 nan 8.270 nan 0.000 0.483 33 G N 0.354 109.161 108.800 0.010 0.000 2.157 33 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.248 33 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.248 33 G C 0.360 175.264 174.900 0.007 0.000 0.979 33 G CA 0.099 45.205 45.100 0.010 0.000 0.650 33 G HN 0.568 nan 8.290 nan 0.000 0.529 34 A N -0.229 122.593 122.820 0.004 0.000 2.371 34 A HA 0.681 5.000 4.320 -0.002 0.000 0.257 34 A C 0.450 178.029 177.584 -0.009 0.000 1.089 34 A CA 0.229 52.267 52.037 0.001 0.000 0.794 34 A CB 0.380 19.381 19.000 0.002 0.000 1.029 34 A HN 0.496 nan 8.150 nan 0.000 0.488 35 Q N 0.957 120.752 119.800 -0.008 0.000 2.303 35 Q HA 0.532 4.871 4.340 -0.002 0.000 0.257 35 Q C -0.951 175.039 176.000 -0.015 0.000 0.941 35 Q CA -0.055 55.740 55.803 -0.013 0.000 0.931 35 Q CB 1.385 30.118 28.738 -0.009 0.000 1.215 35 Q HN 0.670 nan 8.270 nan 0.000 0.437 36 L N 2.116 123.326 121.223 -0.023 0.000 2.344 36 L HA 0.653 4.992 4.340 -0.002 0.000 0.272 36 L C -0.478 176.379 176.870 -0.021 0.000 1.035 36 L CA -1.159 53.666 54.840 -0.024 0.000 0.807 36 L CB 1.573 43.609 42.059 -0.038 0.000 1.237 36 L HN 0.293 nan 8.230 nan 0.000 0.442 37 V N 3.253 123.156 119.914 -0.017 0.000 2.495 37 V HA 0.465 4.584 4.120 -0.002 0.000 0.298 37 V C -0.056 176.030 176.094 -0.013 0.000 1.031 37 V CA -0.487 61.804 62.300 -0.016 0.000 0.871 37 V CB 1.960 33.775 31.823 -0.014 0.000 0.988 37 V HN 0.488 nan 8.190 nan 0.000 0.432 38 L N 3.943 125.159 121.223 -0.012 0.000 2.331 38 L HA 0.812 5.151 4.340 -0.002 0.000 0.275 38 L C 0.312 177.182 176.870 0.000 0.000 1.022 38 L CA -0.440 54.397 54.840 -0.005 0.000 0.812 38 L CB 2.173 44.229 42.059 -0.005 0.000 1.257 38 L HN 0.777 nan 8.230 nan 0.000 0.435 39 T N -1.206 113.354 114.554 0.010 0.000 2.863 39 T HA 0.813 5.162 4.350 -0.002 0.000 0.285 39 T C -0.219 174.505 174.700 0.039 0.000 1.009 39 T CA -0.623 61.487 62.100 0.017 0.000 0.989 39 T CB 1.960 70.837 68.868 0.016 0.000 1.004 39 T HN 0.773 nan 8.240 nan 0.000 0.455 40 G N 1.122 109.953 108.800 0.052 0.000 2.658 40 G HA2 0.673 4.632 3.960 -0.002 0.000 0.292 40 G HA3 0.673 4.632 3.960 -0.002 0.000 0.292 40 G C -2.007 172.986 174.900 0.156 0.000 1.320 40 G CA -0.953 44.200 45.100 0.087 0.000 0.933 40 G HN 0.778 nan 8.290 nan 0.000 0.476 41 F N 0.561 120.508 119.950 -0.006 0.000 2.493 41 F HA 0.537 5.064 4.527 -0.001 0.000 0.329 41 F C 0.634 176.426 175.800 -0.013 0.000 1.126 41 F CA -0.535 57.462 58.000 -0.005 0.000 0.937 41 F CB 1.955 40.941 39.000 -0.022 0.000 1.146 41 F HN 0.766 nan 8.300 nan 0.000 0.442 42 D N 1.978 122.011 120.400 -0.612 0.000 4.173 42 D HA -0.262 4.377 4.640 -0.002 0.000 0.206 42 D C 0.349 176.450 176.300 -0.331 0.000 1.143 42 D CA 1.817 55.401 54.000 -0.693 0.000 2.351 42 D CB -0.476 39.553 40.800 -1.284 0.000 1.180 42 D HN 0.595 nan 8.370 nan 0.000 0.409 43 R N 1.130 121.468 120.500 -0.270 0.000 4.496 43 R HA 0.166 4.505 4.340 -0.002 0.000 0.211 43 R C 0.929 177.177 176.300 -0.086 0.000 1.738 43 R CA -0.164 55.848 56.100 -0.146 0.000 1.528 43 R CB -0.190 30.041 30.300 -0.115 0.000 1.414 43 R HN 0.410 nan 8.270 nan 0.000 0.812 44 L N 0.355 121.530 121.223 -0.080 0.000 2.156 44 L HA -0.076 4.263 4.340 -0.002 0.000 0.208 44 L C 2.457 179.307 176.870 -0.033 0.000 1.095 44 L CA 1.393 56.205 54.840 -0.046 0.000 0.770 44 L CB -0.646 41.387 42.059 -0.044 0.000 0.914 44 L HN 0.384 nan 8.230 nan 0.000 0.439 45 R N 0.273 120.750 120.500 -0.038 0.000 2.073 45 R HA -0.163 4.176 4.340 -0.002 0.000 0.234 45 R C 2.345 178.631 176.300 -0.022 0.000 1.134 45 R CA 1.343 57.426 56.100 -0.028 0.000 0.952 45 R CB -0.107 30.174 30.300 -0.031 0.000 0.850 45 R HN 0.283 nan 8.270 nan 0.000 0.433 46 L N 0.432 121.638 121.223 -0.027 0.000 2.109 46 L HA -0.123 4.216 4.340 -0.002 0.000 0.207 46 L C 2.467 179.332 176.870 -0.008 0.000 1.086 46 L CA 0.932 55.759 54.840 -0.021 0.000 0.760 46 L CB -0.321 41.721 42.059 -0.028 0.000 0.910 46 L HN 0.255 nan 8.230 nan 0.000 0.437 47 I N -0.283 120.284 120.570 -0.005 0.000 2.264 47 I HA -0.322 3.847 4.170 -0.002 0.000 0.248 47 I C 2.694 178.828 176.117 0.029 0.000 1.111 47 I CA 1.139 62.450 61.300 0.018 0.000 1.382 47 I CB -0.239 37.774 38.000 0.022 0.000 1.060 47 I HN 0.312 nan 8.210 nan 0.000 0.418 48 Q N 1.383 121.190 119.800 0.013 0.000 2.084 48 Q HA -0.233 4.106 4.340 -0.002 0.000 0.202 48 Q C 2.232 178.244 176.000 0.020 0.000 0.978 48 Q CA 1.711 57.522 55.803 0.014 0.000 0.844 48 Q CB -0.302 28.436 28.738 0.000 0.000 0.898 48 Q HN 0.286 nan 8.270 nan 0.000 0.426 49 R N -0.428 120.080 120.500 0.012 0.000 2.096 49 R HA -0.161 4.178 4.340 -0.002 0.000 0.240 49 R C 2.188 178.506 176.300 0.030 0.000 1.139 49 R CA 1.906 58.013 56.100 0.012 0.000 0.952 49 R CB -0.417 29.882 30.300 -0.002 0.000 0.854 49 R HN 0.411 nan 8.270 nan 0.000 0.436 50 I N 0.161 120.754 120.570 0.038 0.000 2.179 50 I HA -0.252 3.917 4.170 -0.002 0.000 0.242 50 I C 2.393 178.634 176.117 0.207 0.000 1.088 50 I CA 1.839 63.184 61.300 0.075 0.000 1.357 50 I CB -0.454 37.568 38.000 0.036 0.000 1.051 50 I HN 0.381 nan 8.210 nan 0.000 0.409 51 T N -2.847 111.798 114.554 0.152 0.000 3.035 51 T HA -0.097 4.252 4.350 -0.002 0.000 0.268 51 T C 1.355 176.098 174.700 0.071 0.000 1.109 51 T CA 0.880 63.054 62.100 0.123 0.000 1.119 51 T CB -0.387 68.514 68.868 0.054 0.000 0.900 51 T HN 0.170 nan 8.240 nan 0.000 0.503 52 D N 1.537 121.977 120.400 0.066 0.000 2.350 52 D HA 0.028 4.667 4.640 -0.002 0.000 0.216 52 D C 2.051 178.385 176.300 0.056 0.000 0.968 52 D CA 0.528 54.553 54.000 0.041 0.000 0.894 52 D CB -0.119 40.698 40.800 0.028 0.000 0.909 52 D HN 0.488 nan 8.370 nan 0.000 0.520 53 R N -0.328 120.239 120.500 0.112 0.000 2.317 53 R HA 0.202 4.541 4.340 -0.002 0.000 0.208 53 R C 0.584 176.977 176.300 0.155 0.000 0.914 53 R CA -0.171 56.016 56.100 0.144 0.000 1.060 53 R CB 0.494 30.897 30.300 0.173 0.000 1.015 53 R HN 0.148 nan 8.270 nan 0.000 0.498 54 L N 1.656 122.904 121.223 0.041 0.000 2.464 54 L HA 0.090 4.428 4.340 -0.002 0.000 0.264 54 L C -1.093 175.736 176.870 -0.069 0.000 1.199 54 L CA -1.522 53.235 54.840 -0.138 0.000 0.818 54 L CB 0.360 42.267 42.059 -0.253 0.000 1.102 54 L HN -0.140 nan 8.230 nan 0.000 0.473 55 P HA -0.040 nan 4.420 nan 0.000 0.222 55 P C -0.365 176.913 177.300 -0.037 0.000 1.147 55 P CA 0.802 63.876 63.100 -0.044 0.000 0.790 55 P CB 0.267 31.939 31.700 -0.046 0.000 0.780 56 A N -1.244 121.546 122.820 -0.050 0.000 2.435 56 A HA 0.581 4.900 4.320 -0.002 0.000 0.304 56 A C -0.580 176.982 177.584 -0.038 0.000 1.064 56 A CA -0.763 51.252 52.037 -0.037 0.000 0.727 56 A CB 1.264 20.243 19.000 -0.034 0.000 1.284 56 A HN -0.231 nan 8.150 nan 0.000 0.415 57 K N 0.538 120.924 120.400 -0.025 0.000 2.436 57 K HA 0.548 4.867 4.320 -0.002 0.000 0.275 57 K C -0.263 176.322 176.600 -0.025 0.000 0.999 57 K CA 1.138 57.412 56.287 -0.021 0.000 0.980 57 K CB 0.501 32.993 32.500 -0.014 0.000 0.919 57 K HN 1.294 nan 8.250 nan 0.000 0.484 58 A N 5.176 127.982 122.820 -0.024 0.000 2.517 58 A HA 0.519 4.838 4.320 -0.002 0.000 0.297 58 A C -2.735 174.838 177.584 -0.018 0.000 1.050 58 A CA -1.519 50.503 52.037 -0.024 0.000 0.694 58 A CB 0.956 19.935 19.000 -0.035 0.000 1.277 58 A HN 0.609 nan 8.150 nan 0.000 0.400 59 P HA 0.373 nan 4.420 nan 0.000 0.268 59 P C -0.836 176.456 177.300 -0.015 0.000 1.205 59 P CA -0.039 63.052 63.100 -0.015 0.000 0.771 59 P CB 0.495 32.186 31.700 -0.016 0.000 0.858 60 L N 4.226 125.441 121.223 -0.014 0.000 2.333 60 L HA 0.478 4.817 4.340 -0.002 0.000 0.280 60 L C -1.336 175.522 176.870 -0.019 0.000 1.004 60 L CA -0.300 54.533 54.840 -0.011 0.000 0.820 60 L CB 0.796 42.852 42.059 -0.006 0.000 1.247 60 L HN 0.208 nan 8.230 nan 0.000 0.416 61 L N 3.706 124.916 121.223 -0.020 0.000 2.342 61 L HA 0.559 4.898 4.340 -0.002 0.000 0.271 61 L C -0.150 176.696 176.870 -0.040 0.000 1.008 61 L CA -0.752 54.066 54.840 -0.037 0.000 0.818 61 L CB 2.006 44.043 42.059 -0.037 0.000 1.296 61 L HN 0.625 nan 8.230 nan 0.000 0.427 62 E N 2.468 122.619 120.200 -0.082 0.000 2.289 62 E HA 0.376 4.725 4.350 -0.002 0.000 0.278 62 E C -1.532 175.006 176.600 -0.102 0.000 1.032 62 E CA -0.613 55.735 56.400 -0.086 0.000 0.854 62 E CB 1.361 30.972 29.700 -0.147 0.000 1.046 62 E HN 0.337 nan 8.360 nan 0.000 0.409 63 L N 5.445 126.706 121.223 0.064 0.000 2.518 63 L HA 0.286 4.625 4.340 -0.002 0.000 0.262 63 L C -1.539 175.523 176.870 0.320 0.000 0.982 63 L CA -0.574 54.368 54.840 0.171 0.000 0.873 63 L CB 1.610 43.719 42.059 0.083 0.000 1.198 63 L HN 0.461 nan 8.230 nan 0.000 0.427 64 D N 3.128 123.866 120.400 0.564 0.000 2.339 64 D HA 0.157 4.796 4.640 -0.002 0.000 0.241 64 D C 1.268 177.562 176.300 -0.009 0.000 1.183 64 D CA -0.025 54.115 54.000 0.234 0.000 0.859 64 D CB 1.590 42.530 40.800 0.234 0.000 1.067 64 D HN 0.423 nan 8.370 nan 0.000 0.484 65 V N 1.958 121.784 119.914 -0.147 0.000 2.913 65 V HA -0.131 3.988 4.120 -0.002 0.000 0.260 65 V C 1.434 177.441 176.094 -0.145 0.000 1.098 65 V CA 1.178 63.425 62.300 -0.087 0.000 1.121 65 V CB -0.693 31.095 31.823 -0.058 0.000 0.714 65 V HN 0.518 nan 8.190 nan 0.000 0.487 66 Q N 0.804 120.419 119.800 -0.308 0.000 2.403 66 Q HA 0.154 4.493 4.340 -0.002 0.000 0.203 66 Q C 0.564 176.460 176.000 -0.172 0.000 0.932 66 Q CA -0.036 55.531 55.803 -0.393 0.000 0.945 66 Q CB 0.029 28.469 28.738 -0.497 0.000 1.045 66 Q HN 0.666 nan 8.270 nan 0.000 0.511 67 N N 1.415 120.011 118.700 -0.175 0.000 2.439 67 N HA -0.009 4.730 4.740 -0.002 0.000 0.249 67 N C 0.495 175.959 175.510 -0.076 0.000 1.003 67 N CA 0.158 53.076 53.050 -0.220 0.000 0.942 67 N CB 1.003 39.107 38.487 -0.639 0.000 1.115 67 N HN 0.040 nan 8.380 nan 0.000 0.505 68 E N 2.889 123.079 120.200 -0.016 0.000 2.118 68 E HA -0.194 4.155 4.350 -0.002 0.000 0.195 68 E C 0.783 177.415 176.600 0.053 0.000 0.992 68 E CA 1.350 57.775 56.400 0.040 0.000 0.804 68 E CB 0.292 30.016 29.700 0.040 0.000 0.741 68 E HN 0.719 nan 8.360 nan 0.000 0.458 69 E N -0.083 120.143 120.200 0.043 0.000 2.072 69 E HA -0.144 4.205 4.350 -0.002 0.000 0.191 69 E C 2.077 178.786 176.600 0.181 0.000 0.985 69 E CA 0.728 57.185 56.400 0.094 0.000 0.801 69 E CB -0.192 29.567 29.700 0.098 0.000 0.750 69 E HN 0.518 nan 8.360 nan 0.000 0.452 70 H N 0.198 119.284 119.070 0.026 0.000 2.352 70 H HA -0.108 4.447 4.556 -0.001 0.000 0.299 70 H C 2.262 177.603 175.328 0.022 0.000 1.097 70 H CA 0.781 56.844 56.048 0.025 0.000 1.311 70 H CB 0.074 29.855 29.762 0.031 0.000 1.377 70 H HN 0.110 nan 8.280 nan 0.000 0.504 71 L N 0.161 121.480 121.223 0.161 0.000 2.109 71 L HA -0.082 4.257 4.340 -0.002 0.000 0.207 71 L C 2.910 179.819 176.870 0.065 0.000 1.086 71 L CA 0.637 55.534 54.840 0.094 0.000 0.760 71 L CB -0.306 41.804 42.059 0.085 0.000 0.910 71 L HN 0.264 nan 8.230 nan 0.000 0.437 72 A N -0.086 122.775 122.820 0.068 0.000 1.972 72 A HA -0.196 4.123 4.320 -0.002 0.000 0.219 72 A C 2.399 180.007 177.584 0.039 0.000 1.169 72 A CA 1.996 54.062 52.037 0.049 0.000 0.635 72 A CB -0.519 18.511 19.000 0.050 0.000 0.810 72 A HN 0.504 nan 8.150 nan 0.000 0.446 73 S N -1.447 114.281 115.700 0.046 0.000 2.556 73 S HA 0.148 4.616 4.470 -0.002 0.000 0.216 73 S C 1.512 176.118 174.600 0.011 0.000 0.970 73 S CA 0.501 58.716 58.200 0.026 0.000 0.912 73 S CB -0.172 63.043 63.200 0.025 0.000 0.790 73 S HN 0.304 nan 8.310 nan 0.000 0.504 74 L N 2.388 123.621 121.223 0.016 0.000 2.027 74 L HA 0.217 4.555 4.340 -0.002 0.000 0.206 74 L C 2.655 179.520 176.870 -0.008 0.000 1.074 74 L CA 1.947 56.789 54.840 0.002 0.000 0.745 74 L CB -1.256 40.810 42.059 0.011 0.000 0.898 74 L HN 0.353 nan 8.230 nan 0.000 0.433 75 A N -0.542 122.273 122.820 -0.008 0.000 1.908 75 A HA -0.107 4.212 4.320 -0.002 0.000 0.218 75 A C 2.342 179.920 177.584 -0.010 0.000 1.181 75 A CA 1.658 53.686 52.037 -0.015 0.000 0.627 75 A CB -1.640 17.350 19.000 -0.017 0.000 0.818 75 A HN 0.540 nan 8.150 nan 0.000 0.445 76 G N -0.699 108.098 108.800 -0.005 0.000 2.418 76 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.217 76 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.217 76 G C 1.778 176.673 174.900 -0.009 0.000 1.158 76 G CA 0.909 46.006 45.100 -0.005 0.000 0.771 76 G HN 0.574 nan 8.290 nan 0.000 0.545 77 R N -0.337 120.155 120.500 -0.013 0.000 2.092 77 R HA 0.023 4.361 4.340 -0.002 0.000 0.231 77 R C 2.669 178.958 176.300 -0.018 0.000 1.119 77 R CA 0.981 57.070 56.100 -0.019 0.000 0.970 77 R CB -0.440 29.842 30.300 -0.029 0.000 0.864 77 R HN 0.303 nan 8.270 nan 0.000 0.440 78 V N 0.581 120.484 119.914 -0.017 0.000 2.307 78 V HA -0.236 3.883 4.120 -0.002 0.000 0.245 78 V C 2.142 178.228 176.094 -0.014 0.000 1.045 78 V CA 2.185 64.475 62.300 -0.016 0.000 1.024 78 V CB -0.598 31.214 31.823 -0.018 0.000 0.651 78 V HN 0.388 nan 8.190 nan 0.000 0.449 79 T N -0.084 114.463 114.554 -0.012 0.000 2.699 79 T HA -0.254 4.095 4.350 -0.002 0.000 0.268 79 T C 1.937 176.632 174.700 -0.008 0.000 1.036 79 T CA 1.775 63.869 62.100 -0.009 0.000 1.147 79 T CB -0.336 68.528 68.868 -0.006 0.000 0.862 79 T HN 0.642 nan 8.240 nan 0.000 0.446 80 E N 1.855 122.049 120.200 -0.009 0.000 2.085 80 E HA -0.174 4.175 4.350 -0.002 0.000 0.194 80 E C 2.370 178.964 176.600 -0.010 0.000 0.994 80 E CA 1.631 58.025 56.400 -0.009 0.000 0.801 80 E CB -0.392 29.301 29.700 -0.011 0.000 0.743 80 E HN 0.478 nan 8.360 nan 0.000 0.453 81 A N 1.634 124.446 122.820 -0.012 0.000 1.898 81 A HA -0.088 4.231 4.320 -0.002 0.000 0.216 81 A C 2.377 179.954 177.584 -0.011 0.000 1.181 81 A CA 1.683 53.712 52.037 -0.013 0.000 0.620 81 A CB -0.647 18.344 19.000 -0.015 0.000 0.819 81 A HN 0.517 nan 8.150 nan 0.000 0.442 82 I N -4.693 115.870 120.570 -0.010 0.000 3.783 82 I HA 0.509 4.678 4.170 -0.002 0.000 0.310 82 I C 0.831 176.944 176.117 -0.007 0.000 1.274 82 I CA 0.352 61.647 61.300 -0.009 0.000 1.294 82 I CB -0.108 37.886 38.000 -0.009 0.000 1.051 82 I HN 0.419 nan 8.210 nan 0.000 0.435 83 G N 2.057 110.853 108.800 -0.006 0.000 3.209 83 G HA2 0.138 4.097 3.960 -0.002 0.000 0.686 83 G HA3 0.138 4.097 3.960 -0.002 0.000 0.686 83 G C -0.073 174.824 174.900 -0.004 0.000 1.065 83 G CA -0.582 44.515 45.100 -0.005 0.000 0.812 83 G HN 0.825 nan 8.290 nan 0.000 0.573 84 A N 1.122 123.940 122.820 -0.003 0.000 2.587 84 A HA 0.606 4.925 4.320 -0.002 0.000 0.235 84 A C 2.177 179.761 177.584 -0.000 0.000 1.044 84 A CA 2.612 54.649 52.037 -0.001 0.000 0.754 84 A CB -0.027 18.972 19.000 -0.000 0.000 0.968 84 A HN 3.014 nan 8.150 nan 0.000 0.509 85 G N 2.152 110.952 108.800 0.001 0.000 2.268 85 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.240 85 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.240 85 G C 0.264 175.165 174.900 0.002 0.000 1.010 85 G CA 0.245 45.346 45.100 0.002 0.000 0.618 85 G HN 0.878 nan 8.290 nan 0.000 0.516 86 N N 1.121 119.820 118.700 -0.000 0.000 2.524 86 N HA 0.586 5.325 4.740 -0.002 0.000 0.283 86 N C 0.012 175.521 175.510 -0.002 0.000 1.142 86 N CA 0.222 53.272 53.050 -0.001 0.000 0.984 86 N CB 1.227 39.712 38.487 -0.003 0.000 1.155 86 N HN 0.474 nan 8.380 nan 0.000 0.467 87 K N 0.694 121.092 120.400 -0.002 0.000 2.400 87 K HA 0.502 4.821 4.320 -0.002 0.000 0.246 87 K C -0.459 176.136 176.600 -0.008 0.000 0.995 87 K CA -0.761 55.524 56.287 -0.005 0.000 0.840 87 K CB 1.913 34.414 32.500 0.001 0.000 1.293 87 K HN 0.239 nan 8.250 nan 0.000 0.445 88 L N 1.899 123.113 121.223 -0.014 0.000 2.349 88 L HA 0.106 4.445 4.340 -0.002 0.000 0.275 88 L C 0.602 177.464 176.870 -0.013 0.000 1.115 88 L CA 0.028 54.859 54.840 -0.015 0.000 0.820 88 L CB 0.565 42.610 42.059 -0.025 0.000 1.135 88 L HN 0.668 nan 8.230 nan 0.000 0.445 89 D N 1.806 122.201 120.400 -0.007 0.000 2.366 89 D HA 0.136 4.774 4.640 -0.002 0.000 0.205 89 D C 0.667 176.967 176.300 -0.001 0.000 1.022 89 D CA 0.398 54.395 54.000 -0.004 0.000 0.868 89 D CB 1.151 41.951 40.800 -0.001 0.000 0.953 89 D HN 0.658 nan 8.370 nan 0.000 0.514 90 G N 0.224 109.024 108.800 0.000 0.000 2.682 90 G HA2 0.506 4.465 3.960 -0.002 0.000 0.300 90 G HA3 0.506 4.465 3.960 -0.002 0.000 0.300 90 G C -1.351 173.552 174.900 0.005 0.000 1.391 90 G CA -0.323 44.782 45.100 0.009 0.000 0.990 90 G HN -0.072 nan 8.290 nan 0.000 0.501 91 V N 1.213 121.135 119.914 0.013 0.000 2.638 91 V HA 0.552 4.671 4.120 -0.002 0.000 0.306 91 V C -0.514 175.618 176.094 0.064 0.000 1.052 91 V CA -0.713 61.599 62.300 0.019 0.000 0.885 91 V CB 1.921 33.735 31.823 -0.016 0.000 0.999 91 V HN 0.614 nan 8.190 nan 0.000 0.424 92 V N 4.252 124.213 119.914 0.079 0.000 2.378 92 V HA 0.381 4.500 4.120 -0.002 0.000 0.288 92 V C -0.226 175.965 176.094 0.161 0.000 1.016 92 V CA -0.623 61.751 62.300 0.124 0.000 0.840 92 V CB 1.409 33.287 31.823 0.092 0.000 0.994 92 V HN 0.883 nan 8.190 nan 0.000 0.431 93 H N 3.920 123.075 119.070 0.142 0.000 2.705 93 H HA 0.379 4.934 4.556 -0.002 0.000 0.291 93 H C -0.312 175.101 175.328 0.141 0.000 1.085 93 H CA 0.103 56.249 56.048 0.164 0.000 1.357 93 H CB 1.490 31.446 29.762 0.324 0.000 1.419 93 H HN 0.601 nan 8.280 nan 0.000 0.462 94 S N 7.169 122.873 115.700 0.008 0.000 2.204 94 S HA 0.381 4.850 4.470 -0.002 0.000 0.178 94 S C -0.640 173.944 174.600 -0.027 0.000 1.493 94 S CA -0.551 57.685 58.200 0.059 0.000 1.266 94 S CB -0.685 62.563 63.200 0.081 0.000 1.232 94 S HN 0.594 nan 8.310 nan 0.000 0.406 95 I N 1.626 122.117 120.570 -0.131 0.000 2.533 95 I HA 0.701 4.870 4.170 -0.002 0.000 0.290 95 I C 0.230 176.376 176.117 0.049 0.000 1.056 95 I CA -0.722 60.492 61.300 -0.143 0.000 1.057 95 I CB 2.299 40.041 38.000 -0.429 0.000 1.240 95 I HN 0.497 nan 8.210 nan 0.000 0.423 96 G N 4.891 113.744 108.800 0.088 0.000 2.720 96 G HA2 0.693 4.652 3.960 -0.002 0.000 0.295 96 G HA3 0.693 4.652 3.960 -0.002 0.000 0.295 96 G C -2.212 172.803 174.900 0.192 0.000 1.437 96 G CA -0.387 44.796 45.100 0.139 0.000 0.886 96 G HN 0.350 nan 8.290 nan 0.000 0.509 97 F N 0.922 120.870 119.950 -0.002 0.000 2.654 97 F HA 0.871 5.396 4.527 -0.003 0.000 0.308 97 F C -1.255 174.534 175.800 -0.019 0.000 1.108 97 F CA -1.294 56.697 58.000 -0.016 0.000 0.957 97 F CB 2.674 41.644 39.000 -0.049 0.000 1.309 97 F HN 0.629 nan 8.300 nan 0.000 0.446 98 M N 6.539 125.412 119.600 -1.211 0.000 2.322 98 M HA 0.540 5.019 4.480 -0.002 0.000 0.285 98 M C -2.943 172.674 176.300 -1.138 0.000 1.119 98 M CA -2.066 52.709 55.300 -0.875 0.000 0.953 98 M CB 2.174 34.536 32.600 -0.396 0.000 1.701 98 M HN 0.238 nan 8.290 nan 0.000 0.479 99 P HA 0.094 nan 4.420 nan 0.000 0.268 99 P C 0.093 177.264 177.300 -0.215 0.000 1.208 99 P CA -0.079 62.839 63.100 -0.304 0.000 0.777 99 P CB 0.556 32.207 31.700 -0.080 0.000 0.875 100 Q N 1.240 120.977 119.800 -0.105 0.000 2.133 100 Q HA -0.194 4.145 4.340 -0.002 0.000 0.208 100 Q C 1.911 177.893 176.000 -0.030 0.000 0.991 100 Q CA 2.625 58.396 55.803 -0.053 0.000 0.867 100 Q CB -1.513 27.221 28.738 -0.007 0.000 0.911 100 Q HN 0.683 nan 8.270 nan 0.000 0.417 101 T N -2.609 111.924 114.554 -0.035 0.000 2.849 101 T HA -0.085 4.263 4.350 -0.002 0.000 0.270 101 T C 1.716 176.415 174.700 -0.003 0.000 1.066 101 T CA 1.324 63.412 62.100 -0.020 0.000 1.130 101 T CB -0.509 68.330 68.868 -0.048 0.000 0.864 101 T HN 0.349 nan 8.240 nan 0.000 0.481 102 G N 0.588 109.366 108.800 -0.037 0.000 3.026 102 G HA2 0.406 4.364 3.960 -0.002 0.000 0.208 102 G HA3 0.406 4.364 3.960 -0.002 0.000 0.208 102 G C 0.277 175.269 174.900 0.153 0.000 1.169 102 G CA -0.190 44.951 45.100 0.069 0.000 0.788 102 G HN 0.367 nan 8.290 nan 0.000 0.533 103 M N -1.322 118.324 119.600 0.076 0.000 2.667 103 M HA 0.582 5.060 4.480 -0.002 0.000 0.286 103 M C 0.904 177.246 176.300 0.071 0.000 1.270 103 M CA -0.116 55.218 55.300 0.057 0.000 0.826 103 M CB 0.931 33.522 32.600 -0.014 0.000 1.743 103 M HN 0.384 nan 8.290 nan 0.000 0.460 104 G N 1.719 110.562 108.800 0.072 0.000 2.556 104 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.283 104 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.283 104 G C 0.450 175.389 174.900 0.064 0.000 1.177 104 G CA 0.465 45.602 45.100 0.063 0.000 0.978 104 G HN 1.032 nan 8.290 nan 0.000 0.554 105 I N -0.524 120.077 120.570 0.052 0.000 3.883 105 I HA 0.318 4.487 4.170 -0.002 0.000 0.326 105 I C 0.327 176.477 176.117 0.056 0.000 1.283 105 I CA -0.185 61.144 61.300 0.048 0.000 1.161 105 I CB -0.297 37.724 38.000 0.036 0.000 1.012 105 I HN 0.182 nan 8.210 nan 0.000 0.421 106 N N 4.141 122.880 118.700 0.064 0.000 2.483 106 N HA 0.200 4.939 4.740 -0.002 0.000 0.264 106 N C -2.327 173.245 175.510 0.103 0.000 1.197 106 N CA -0.985 52.109 53.050 0.073 0.000 0.927 106 N CB 0.176 38.701 38.487 0.063 0.000 1.065 106 N HN 0.089 nan 8.380 nan 0.000 0.461 107 P HA -0.022 nan 4.420 nan 0.000 0.263 107 P C 0.708 178.130 177.300 0.204 0.000 1.195 107 P CA -0.131 63.044 63.100 0.126 0.000 0.762 107 P CB 0.222 31.997 31.700 0.125 0.000 0.799 108 F N 3.910 123.871 119.950 0.019 0.000 2.115 108 F HA -0.248 4.278 4.527 -0.002 0.000 0.300 108 F C 1.558 177.612 175.800 0.423 0.000 1.092 108 F CA 1.765 59.827 58.000 0.104 0.000 1.245 108 F CB -0.360 38.488 39.000 -0.254 0.000 0.995 108 F HN 0.197 nan 8.300 nan 0.000 0.481 109 F N 0.329 120.481 119.950 0.337 0.000 2.604 109 F HA -0.076 4.450 4.527 -0.002 0.000 0.298 109 F C 1.954 177.826 175.800 0.120 0.000 1.131 109 F CA 0.812 58.951 58.000 0.231 0.000 1.457 109 F CB -1.011 38.113 39.000 0.207 0.000 1.095 109 F HN 0.008 nan 8.300 nan 0.000 0.574 110 D N -0.226 120.338 120.400 0.273 0.000 2.339 110 D HA 0.153 4.791 4.640 -0.002 0.000 0.217 110 D C 0.895 177.221 176.300 0.043 0.000 1.050 110 D CA 0.198 54.282 54.000 0.141 0.000 0.856 110 D CB -0.061 40.810 40.800 0.120 0.000 0.922 110 D HN 0.026 nan 8.370 nan 0.000 0.518 111 A N 2.252 125.069 122.820 -0.005 0.000 2.444 111 A HA 0.382 4.701 4.320 -0.002 0.000 0.273 111 A C -2.154 175.273 177.584 -0.260 0.000 1.136 111 A CA -0.898 51.019 52.037 -0.200 0.000 0.799 111 A CB 0.001 18.718 19.000 -0.471 0.000 1.081 111 A HN -0.072 nan 8.150 nan 0.000 0.509 112 P HA 0.083 nan 4.420 nan 0.000 0.274 112 P C 0.458 177.637 177.300 -0.201 0.000 1.231 112 P CA -0.247 62.770 63.100 -0.138 0.000 0.790 112 P CB 0.382 32.029 31.700 -0.087 0.000 0.951 113 Y N 2.757 122.915 120.300 -0.236 0.000 2.165 113 Y HA -0.272 4.276 4.550 -0.003 0.000 0.286 113 Y C 2.386 178.166 175.900 -0.199 0.000 1.155 113 Y CA 2.266 60.213 58.100 -0.255 0.000 1.164 113 Y CB -1.100 37.253 38.460 -0.179 0.000 0.978 113 Y HN 0.453 nan 8.280 nan 0.000 0.513 114 A N 0.097 122.790 122.820 -0.212 0.000 1.927 114 A HA -0.281 4.038 4.320 -0.002 0.000 0.220 114 A C 1.976 179.398 177.584 -0.271 0.000 1.185 114 A CA 2.361 54.264 52.037 -0.223 0.000 0.639 114 A CB -0.921 18.021 19.000 -0.097 0.000 0.820 114 A HN 0.538 nan 8.150 nan 0.000 0.451 115 D N -0.668 119.577 120.400 -0.258 0.000 2.103 115 D HA -0.059 4.580 4.640 -0.002 0.000 0.199 115 D C 2.107 178.214 176.300 -0.322 0.000 0.978 115 D CA 1.358 55.223 54.000 -0.225 0.000 0.829 115 D CB -0.517 40.161 40.800 -0.202 0.000 0.981 115 D HN 0.204 nan 8.370 nan 0.000 0.464 116 V N 0.592 120.197 119.914 -0.515 0.000 2.332 116 V HA -0.232 3.887 4.120 -0.002 0.000 0.248 116 V C 2.552 178.366 176.094 -0.467 0.000 1.055 116 V CA 1.885 63.848 62.300 -0.562 0.000 1.038 116 V CB -0.641 30.680 31.823 -0.836 0.000 0.651 116 V HN 0.187 nan 8.190 nan 0.000 0.450 117 S N -0.687 114.571 115.700 -0.736 0.000 2.368 117 S HA -0.287 4.182 4.470 -0.002 0.000 0.225 117 S C 2.144 176.622 174.600 -0.203 0.000 1.030 117 S CA 2.197 60.048 58.200 -0.581 0.000 0.999 117 S CB -0.282 62.467 63.200 -0.752 0.000 0.844 117 S HN 0.616 nan 8.310 nan 0.000 0.459 118 K N 0.087 120.403 120.400 -0.141 0.000 2.032 118 K HA -0.089 4.230 4.320 -0.002 0.000 0.209 118 K C 2.165 178.823 176.600 0.096 0.000 1.048 118 K CA 1.523 57.821 56.287 0.019 0.000 0.927 118 K CB -0.885 31.647 32.500 0.052 0.000 0.712 118 K HN 0.442 nan 8.250 nan 0.000 0.441 119 G N 1.195 110.018 108.800 0.039 0.000 2.440 119 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.218 119 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.218 119 G C 1.501 176.447 174.900 0.076 0.000 1.154 119 G CA 1.004 46.130 45.100 0.043 0.000 0.767 119 G HN 0.293 nan 8.290 nan 0.000 0.552 120 I N -0.544 120.055 120.570 0.048 0.000 2.353 120 I HA -0.101 4.067 4.170 -0.002 0.000 0.248 120 I C 2.402 178.632 176.117 0.187 0.000 1.119 120 I CA 1.091 62.453 61.300 0.103 0.000 1.417 120 I CB -0.386 37.660 38.000 0.077 0.000 1.078 120 I HN 0.301 nan 8.210 nan 0.000 0.421 121 H N 1.215 120.310 119.070 0.041 0.000 2.267 121 H HA -0.198 4.359 4.556 0.002 0.000 0.297 121 H C 2.424 177.840 175.328 0.146 0.000 1.080 121 H CA 2.001 58.092 56.048 0.073 0.000 1.278 121 H CB 0.154 29.902 29.762 -0.024 0.000 1.365 121 H HN 0.181 nan 8.280 nan 0.000 0.489 122 I N -0.200 120.501 120.570 0.218 0.000 2.202 122 I HA -0.218 3.951 4.170 -0.002 0.000 0.242 122 I C 2.282 178.524 176.117 0.208 0.000 1.091 122 I CA 1.247 62.613 61.300 0.109 0.000 1.368 122 I CB -0.102 37.918 38.000 0.035 0.000 1.058 122 I HN 0.241 nan 8.210 nan 0.000 0.410 123 S N -0.081 115.744 115.700 0.208 0.000 2.470 123 S HA 0.188 4.656 4.470 -0.002 0.000 0.225 123 S C 1.560 176.289 174.600 0.216 0.000 1.006 123 S CA 0.836 59.165 58.200 0.215 0.000 0.934 123 S CB 0.382 63.668 63.200 0.143 0.000 0.778 123 S HN 0.537 nan 8.310 nan 0.000 0.517 124 A N -0.285 122.664 122.820 0.215 0.000 1.865 124 A HA 0.346 4.665 4.320 -0.002 0.000 0.204 124 A C 1.526 179.230 177.584 0.200 0.000 1.791 124 A CA -0.060 52.077 52.037 0.166 0.000 1.067 124 A CB -0.989 18.100 19.000 0.148 0.000 1.069 124 A HN 0.325 nan 8.150 nan 0.000 0.556 125 Y N 2.553 122.928 120.300 0.126 0.000 2.151 125 Y HA -0.281 4.266 4.550 -0.005 0.000 0.284 125 Y C 2.771 178.762 175.900 0.151 0.000 1.166 125 Y CA 2.631 60.795 58.100 0.107 0.000 1.163 125 Y CB -0.075 38.411 38.460 0.043 0.000 0.974 125 Y HN 0.414 nan 8.280 nan 0.000 0.511 126 S N -1.052 114.837 115.700 0.315 0.000 2.442 126 S HA -0.300 4.169 4.470 -0.002 0.000 0.236 126 S C 1.888 176.582 174.600 0.156 0.000 1.007 126 S CA 1.155 59.509 58.200 0.255 0.000 0.965 126 S CB -1.272 62.134 63.200 0.343 0.000 0.773 126 S HN 0.667 nan 8.310 nan 0.000 0.504 127 Y N 2.521 122.750 120.300 -0.119 0.000 2.181 127 Y HA -0.018 4.530 4.550 -0.003 0.000 0.288 127 Y C 2.648 178.441 175.900 -0.179 0.000 1.146 127 Y CA 1.037 58.938 58.100 -0.332 0.000 1.164 127 Y CB -0.969 37.202 38.460 -0.482 0.000 0.982 127 Y HN 0.358 nan 8.280 nan 0.000 0.515 128 A N -0.525 122.185 122.820 -0.184 0.000 1.902 128 A HA -0.187 4.132 4.320 -0.002 0.000 0.217 128 A C 2.408 179.811 177.584 -0.302 0.000 1.181 128 A CA 2.166 54.034 52.037 -0.281 0.000 0.623 128 A CB -1.249 17.548 19.000 -0.337 0.000 0.818 128 A HN 0.568 nan 8.150 nan 0.000 0.443 129 S N -0.403 115.107 115.700 -0.317 0.000 2.402 129 S HA -0.109 4.360 4.470 -0.002 0.000 0.229 129 S C 1.968 176.513 174.600 -0.092 0.000 1.021 129 S CA 1.533 59.633 58.200 -0.166 0.000 0.974 129 S CB -0.539 62.638 63.200 -0.039 0.000 0.800 129 S HN 0.505 nan 8.310 nan 0.000 0.484 130 M N 1.557 121.107 119.600 -0.084 0.000 2.132 130 M HA 0.028 4.507 4.480 -0.002 0.000 0.263 130 M C 2.746 178.952 176.300 -0.157 0.000 1.065 130 M CA 1.432 56.687 55.300 -0.075 0.000 1.122 130 M CB -0.704 31.896 32.600 0.000 0.000 1.365 130 M HN 0.535 nan 8.290 nan 0.000 0.411 131 A N 0.518 123.182 122.820 -0.260 0.000 1.877 131 A HA -0.211 4.108 4.320 -0.002 0.000 0.216 131 A C 2.152 179.613 177.584 -0.205 0.000 1.186 131 A CA 1.946 53.820 52.037 -0.272 0.000 0.620 131 A CB -0.697 18.102 19.000 -0.335 0.000 0.822 131 A HN 0.439 nan 8.150 nan 0.000 0.443 132 K N -0.310 119.993 120.400 -0.161 0.000 2.032 132 K HA -0.163 4.156 4.320 -0.002 0.000 0.209 132 K C 2.129 178.670 176.600 -0.098 0.000 1.048 132 K CA 1.431 57.652 56.287 -0.110 0.000 0.927 132 K CB -0.332 32.122 32.500 -0.076 0.000 0.712 132 K HN 0.383 nan 8.250 nan 0.000 0.441 133 A N 0.724 123.494 122.820 -0.084 0.000 1.930 133 A HA -0.057 4.262 4.320 -0.002 0.000 0.217 133 A C 1.999 179.533 177.584 -0.084 0.000 1.175 133 A CA 1.164 53.166 52.037 -0.058 0.000 0.627 133 A CB -0.238 18.745 19.000 -0.029 0.000 0.815 133 A HN 0.328 nan 8.150 nan 0.000 0.443 134 L N -1.286 119.864 121.223 -0.121 0.000 2.470 134 L HA 0.160 4.499 4.340 -0.002 0.000 0.219 134 L C 2.206 178.957 176.870 -0.199 0.000 1.071 134 L CA 0.011 54.775 54.840 -0.127 0.000 0.850 134 L CB -0.234 41.762 42.059 -0.105 0.000 1.040 134 L HN 0.276 nan 8.230 nan 0.000 0.475 135 L N 0.701 121.737 121.223 -0.312 0.000 2.043 135 L HA -0.189 4.150 4.340 -0.002 0.000 0.212 135 L C -0.309 176.203 176.870 -0.595 0.000 1.075 135 L CA 1.702 56.196 54.840 -0.577 0.000 0.752 135 L CB -1.434 40.054 42.059 -0.952 0.000 0.891 135 L HN 0.205 nan 8.230 nan 0.000 0.432 136 P HA -0.164 nan 4.420 nan 0.000 0.220 136 P C 0.976 178.257 177.300 -0.032 0.000 1.144 136 P CA 1.363 64.415 63.100 -0.080 0.000 0.800 136 P CB -0.082 31.608 31.700 -0.016 0.000 0.772 137 I N -7.124 113.402 120.570 -0.074 0.000 3.654 137 I HA 0.350 4.519 4.170 -0.002 0.000 0.337 137 I C 0.041 176.133 176.117 -0.041 0.000 1.568 137 I CA -0.242 61.036 61.300 -0.035 0.000 1.115 137 I CB -0.236 37.747 38.000 -0.029 0.000 1.300 137 I HN -0.272 nan 8.210 nan 0.000 0.471 138 M N 1.329 120.894 119.600 -0.058 0.000 2.436 138 M HA 0.398 4.877 4.480 -0.002 0.000 0.331 138 M C -0.482 175.823 176.300 0.007 0.000 1.135 138 M CA -0.267 55.008 55.300 -0.042 0.000 0.987 138 M CB 1.864 34.411 32.600 -0.087 0.000 1.687 138 M HN 0.198 nan 8.290 nan 0.000 0.445 139 N N 2.439 121.144 118.700 0.008 0.000 2.525 139 N HA 0.274 5.013 4.740 -0.002 0.000 0.271 139 N C -2.523 173.006 175.510 0.031 0.000 1.194 139 N CA -1.182 51.881 53.050 0.021 0.000 0.964 139 N CB 0.565 39.056 38.487 0.008 0.000 1.126 139 N HN 0.284 nan 8.380 nan 0.000 0.452 140 P HA 0.015 nan 4.420 nan 0.000 0.267 140 P C 0.725 178.032 177.300 0.011 0.000 1.200 140 P CA 0.628 63.748 63.100 0.034 0.000 0.772 140 P CB 0.494 32.208 31.700 0.023 0.000 0.855 141 G N 0.983 109.788 108.800 0.009 0.000 2.179 141 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.260 141 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.260 141 G C 0.698 175.596 174.900 -0.004 0.000 0.977 141 G CA -0.019 45.076 45.100 -0.008 0.000 0.641 141 G HN 0.901 nan 8.290 nan 0.000 0.533 142 G N -0.601 108.202 108.800 0.006 0.000 2.683 142 G HA2 0.534 4.493 3.960 -0.002 0.000 0.260 142 G HA3 0.534 4.493 3.960 -0.002 0.000 0.260 142 G C 0.083 174.989 174.900 0.010 0.000 1.238 142 G CA 0.933 46.036 45.100 0.005 0.000 0.934 142 G HN 1.377 nan 8.290 nan 0.000 0.534 143 S N -1.004 114.704 115.700 0.012 0.000 2.668 143 S HA 0.519 4.988 4.470 -0.002 0.000 0.277 143 S C -0.686 173.932 174.600 0.030 0.000 1.170 143 S CA -0.732 57.484 58.200 0.027 0.000 0.994 143 S CB 0.583 63.805 63.200 0.037 0.000 1.051 143 S HN 0.449 nan 8.310 nan 0.000 0.484 144 I N 4.396 124.990 120.570 0.040 0.000 2.377 144 I HA 0.561 4.730 4.170 -0.002 0.000 0.293 144 I C -0.765 175.446 176.117 0.157 0.000 0.987 144 I CA -0.904 60.429 61.300 0.055 0.000 1.185 144 I CB 1.867 39.847 38.000 -0.033 0.000 1.341 144 I HN 0.290 nan 8.210 nan 0.000 0.455 145 V N 4.802 124.832 119.914 0.192 0.000 2.588 145 V HA 0.717 4.835 4.120 -0.002 0.000 0.304 145 V C 0.330 176.598 176.094 0.290 0.000 1.042 145 V CA -0.481 61.938 62.300 0.198 0.000 0.877 145 V CB 1.719 33.615 31.823 0.120 0.000 0.996 145 V HN 0.914 nan 8.190 nan 0.000 0.425 146 G N 3.865 112.781 108.800 0.193 0.000 2.511 146 G HA2 0.715 4.674 3.960 -0.002 0.000 0.318 146 G HA3 0.715 4.674 3.960 -0.002 0.000 0.318 146 G C -0.886 174.027 174.900 0.022 0.000 1.210 146 G CA -0.877 44.288 45.100 0.108 0.000 0.969 146 G HN 0.385 nan 8.290 nan 0.000 0.484 147 M N 1.418 121.076 119.600 0.097 0.000 2.238 147 M HA 0.419 4.898 4.480 -0.002 0.000 0.350 147 M C -1.021 175.314 176.300 0.059 0.000 1.138 147 M CA -0.979 54.368 55.300 0.079 0.000 1.040 147 M CB 1.294 33.970 32.600 0.126 0.000 1.639 147 M HN 0.529 nan 8.290 nan 0.000 0.451 148 D N 1.665 122.086 120.400 0.035 0.000 2.419 148 D HA 0.587 5.226 4.640 -0.002 0.000 0.234 148 D C -1.943 174.450 176.300 0.156 0.000 1.014 148 D CA -0.305 53.724 54.000 0.047 0.000 0.919 148 D CB 1.954 42.703 40.800 -0.084 0.000 1.366 148 D HN 0.455 nan 8.370 nan 0.000 0.490 149 F N 1.628 121.591 119.950 0.021 0.000 2.536 149 F HA 0.221 4.746 4.527 -0.003 0.000 0.322 149 F C -0.418 175.394 175.800 0.019 0.000 1.144 149 F CA -1.035 56.944 58.000 -0.035 0.000 0.924 149 F CB 1.347 40.250 39.000 -0.162 0.000 1.181 149 F HN 0.138 nan 8.300 nan 0.000 0.438 150 D N 8.324 128.475 120.400 -0.415 0.000 2.536 150 D HA 0.006 4.645 4.640 -0.002 0.000 0.260 150 D C -1.883 174.311 176.300 -0.177 0.000 1.270 150 D CA -1.063 52.814 54.000 -0.205 0.000 0.934 150 D CB 0.939 41.640 40.800 -0.165 0.000 1.129 150 D HN 0.265 nan 8.370 nan 0.000 0.533 151 P HA 0.049 nan 4.420 nan 0.000 0.269 151 P C 0.712 178.036 177.300 0.039 0.000 1.478 151 P CA -0.089 63.057 63.100 0.076 0.000 1.045 151 P CB 0.066 31.859 31.700 0.154 0.000 1.512 152 S N -0.402 115.302 115.700 0.007 0.000 2.442 152 S HA -0.034 4.435 4.470 -0.002 0.000 0.236 152 S C 1.017 175.608 174.600 -0.014 0.000 1.007 152 S CA 0.369 58.571 58.200 0.003 0.000 0.965 152 S CB -0.485 62.715 63.200 0.001 0.000 0.773 152 S HN 0.157 nan 8.310 nan 0.000 0.504 153 R N 0.317 120.801 120.500 -0.026 0.000 2.750 153 R HA 0.738 5.077 4.340 -0.002 0.000 0.281 153 R C -0.474 175.813 176.300 -0.022 0.000 0.972 153 R CA -0.332 55.746 56.100 -0.036 0.000 0.912 153 R CB 1.867 32.133 30.300 -0.056 0.000 1.187 153 R HN 0.262 nan 8.270 nan 0.000 0.464 154 A N 3.177 125.971 122.820 -0.043 0.000 2.296 154 A HA 0.677 4.996 4.320 -0.002 0.000 0.264 154 A C 0.050 177.620 177.584 -0.024 0.000 1.097 154 A CA -0.226 51.781 52.037 -0.051 0.000 0.811 154 A CB 0.439 19.358 19.000 -0.135 0.000 1.072 154 A HN 0.826 nan 8.150 nan 0.000 0.495 155 M N -1.250 118.351 119.600 0.001 0.000 2.732 155 M HA 0.569 5.047 4.480 -0.002 0.000 0.272 155 M C -3.086 173.240 176.300 0.043 0.000 1.203 155 M CA -1.696 53.626 55.300 0.037 0.000 0.841 155 M CB 0.891 33.553 32.600 0.104 0.000 1.685 155 M HN 0.281 nan 8.290 nan 0.000 0.492 156 P HA 0.376 nan 4.420 nan 0.000 0.267 156 P C 0.449 177.809 177.300 0.099 0.000 1.200 156 P CA 1.267 64.395 63.100 0.047 0.000 0.772 156 P CB 0.792 32.518 31.700 0.044 0.000 0.855 157 A N 1.166 124.041 122.820 0.092 0.000 3.275 157 A HA -0.357 3.962 4.320 -0.002 0.000 0.241 157 A C 1.677 179.370 177.584 0.182 0.000 0.607 157 A CA 1.813 53.922 52.037 0.119 0.000 1.181 157 A CB -2.870 16.193 19.000 0.106 0.000 1.304 157 A HN 0.552 nan 8.150 nan 0.000 0.682 158 Y N 1.350 121.687 120.300 0.061 0.000 2.439 158 Y HA 0.008 4.558 4.550 -0.001 0.000 0.292 158 Y C 1.462 177.423 175.900 0.101 0.000 1.130 158 Y CA 1.471 59.619 58.100 0.079 0.000 1.254 158 Y CB -0.170 38.377 38.460 0.146 0.000 1.000 158 Y HN 0.702 nan 8.280 nan 0.000 0.554 159 N N -1.352 117.427 118.700 0.132 0.000 1.150 159 N HA -0.387 4.352 4.740 -0.002 0.000 0.130 159 N C 0.862 176.426 175.510 0.091 0.000 0.650 159 N CA 2.239 55.364 53.050 0.125 0.000 0.910 159 N CB -1.699 36.926 38.487 0.230 0.000 1.255 159 N HN 0.468 nan 8.380 nan 0.000 0.537 160 W N 0.056 121.430 121.300 0.124 0.000 2.465 160 W HA 0.126 4.784 4.660 -0.002 0.000 0.268 160 W C 2.515 178.970 176.519 -0.107 0.000 1.242 160 W CA 0.610 57.970 57.345 0.025 0.000 1.248 160 W CB -0.298 29.091 29.460 -0.118 0.000 1.118 160 W HN 0.374 nan 8.180 nan 0.000 0.587 161 M N 0.426 119.947 119.600 -0.132 0.000 2.213 161 M HA -0.161 4.318 4.480 -0.002 0.000 0.263 161 M C 1.915 177.977 176.300 -0.396 0.000 1.062 161 M CA 1.973 57.008 55.300 -0.441 0.000 1.105 161 M CB -1.019 30.999 32.600 -0.970 0.000 1.385 161 M HN -0.144 nan 8.290 nan 0.000 0.417 162 T N -0.771 113.629 114.554 -0.257 0.000 2.720 162 T HA -0.132 4.216 4.350 -0.002 0.000 0.268 162 T C 1.868 176.650 174.700 0.137 0.000 1.037 162 T CA 1.773 63.978 62.100 0.174 0.000 1.144 162 T CB -0.877 68.137 68.868 0.243 0.000 0.864 162 T HN 0.262 nan 8.240 nan 0.000 0.444 163 V N 2.036 122.021 119.914 0.118 0.000 2.332 163 V HA -0.180 3.939 4.120 -0.002 0.000 0.248 163 V C 3.017 179.214 176.094 0.172 0.000 1.055 163 V CA 1.668 64.069 62.300 0.170 0.000 1.038 163 V CB -1.406 30.589 31.823 0.286 0.000 0.651 163 V HN 0.577 nan 8.190 nan 0.000 0.450 164 A N -0.394 122.517 122.820 0.153 0.000 1.902 164 A HA -0.197 4.122 4.320 -0.002 0.000 0.217 164 A C 2.285 179.941 177.584 0.120 0.000 1.181 164 A CA 1.659 53.773 52.037 0.128 0.000 0.623 164 A CB -0.407 18.646 19.000 0.089 0.000 0.818 164 A HN 0.399 nan 8.150 nan 0.000 0.443 165 K N 0.280 120.761 120.400 0.134 0.000 2.097 165 K HA -0.019 4.300 4.320 -0.002 0.000 0.205 165 K C 2.287 178.954 176.600 0.110 0.000 1.050 165 K CA 1.401 57.777 56.287 0.148 0.000 0.938 165 K CB -0.726 31.935 32.500 0.267 0.000 0.718 165 K HN 0.454 nan 8.250 nan 0.000 0.442 166 S N 1.164 116.936 115.700 0.120 0.000 2.368 166 S HA -0.139 4.329 4.470 -0.002 0.000 0.225 166 S C 2.090 176.746 174.600 0.093 0.000 1.030 166 S CA 1.285 59.543 58.200 0.097 0.000 0.999 166 S CB -0.218 63.042 63.200 0.099 0.000 0.844 166 S HN 0.445 nan 8.310 nan 0.000 0.459 167 A N 1.434 124.320 122.820 0.109 0.000 1.877 167 A HA -0.066 4.253 4.320 -0.002 0.000 0.216 167 A C 2.129 179.764 177.584 0.086 0.000 1.186 167 A CA 1.503 53.604 52.037 0.108 0.000 0.620 167 A CB -0.789 18.287 19.000 0.127 0.000 0.822 167 A HN 0.429 nan 8.150 nan 0.000 0.443 168 L N 0.243 121.503 121.223 0.062 0.000 2.042 168 L HA -0.189 4.149 4.340 -0.002 0.000 0.210 168 L C 2.146 178.987 176.870 -0.049 0.000 1.076 168 L CA 2.528 57.364 54.840 -0.007 0.000 0.749 168 L CB -0.706 41.330 42.059 -0.038 0.000 0.893 168 L HN 0.536 nan 8.230 nan 0.000 0.432 169 E N -1.116 119.074 120.200 -0.018 0.000 2.085 169 E HA -0.223 4.126 4.350 -0.002 0.000 0.194 169 E C 2.266 178.885 176.600 0.032 0.000 0.994 169 E CA 1.348 57.734 56.400 -0.023 0.000 0.801 169 E CB -0.210 29.491 29.700 0.002 0.000 0.743 169 E HN 0.528 nan 8.360 nan 0.000 0.453 170 S N 0.057 115.807 115.700 0.083 0.000 2.368 170 S HA -0.121 4.348 4.470 -0.002 0.000 0.224 170 S C 2.122 176.870 174.600 0.246 0.000 1.029 170 S CA 0.709 59.008 58.200 0.165 0.000 0.988 170 S CB -0.050 63.252 63.200 0.170 0.000 0.838 170 S HN 0.055 nan 8.310 nan 0.000 0.462 171 V N 2.554 122.571 119.914 0.171 0.000 2.332 171 V HA -0.199 3.920 4.120 -0.002 0.000 0.248 171 V C 2.340 178.575 176.094 0.235 0.000 1.055 171 V CA 2.177 64.593 62.300 0.194 0.000 1.038 171 V CB -1.040 30.862 31.823 0.131 0.000 0.651 171 V HN 0.583 nan 8.190 nan 0.000 0.450 172 N N 0.414 119.187 118.700 0.122 0.000 2.149 172 N HA -0.207 4.532 4.740 -0.002 0.000 0.188 172 N C 1.918 177.508 175.510 0.134 0.000 1.019 172 N CA 1.642 54.766 53.050 0.124 0.000 0.857 172 N CB -0.213 38.210 38.487 -0.106 0.000 0.997 172 N HN 0.422 nan 8.380 nan 0.000 0.426 173 R N -1.530 119.027 120.500 0.095 0.000 2.148 173 R HA -0.006 4.333 4.340 -0.002 0.000 0.223 173 R C 1.430 177.676 176.300 -0.090 0.000 1.088 173 R CA 0.976 57.066 56.100 -0.015 0.000 0.985 173 R CB -0.218 30.034 30.300 -0.079 0.000 0.880 173 R HN 0.308 nan 8.270 nan 0.000 0.451 174 F N -0.453 119.527 119.950 0.050 0.000 2.317 174 F HA -0.060 4.469 4.527 0.004 0.000 0.293 174 F C 2.264 178.090 175.800 0.044 0.000 1.085 174 F CA 0.489 58.515 58.000 0.043 0.000 1.390 174 F CB -0.249 38.774 39.000 0.038 0.000 1.077 174 F HN -0.270 nan 8.300 nan 0.000 0.517 175 V N 0.292 120.343 119.914 0.230 0.000 2.324 175 V HA -0.366 3.753 4.120 -0.002 0.000 0.250 175 V C 2.634 178.785 176.094 0.095 0.000 1.060 175 V CA 1.878 64.256 62.300 0.129 0.000 1.042 175 V CB -1.379 30.516 31.823 0.120 0.000 0.650 175 V HN 0.363 nan 8.190 nan 0.000 0.450 176 A N -0.013 122.862 122.820 0.092 0.000 1.948 176 A HA -0.295 4.024 4.320 -0.002 0.000 0.220 176 A C 2.357 179.965 177.584 0.039 0.000 1.177 176 A CA 2.243 54.312 52.037 0.053 0.000 0.636 176 A CB -0.522 18.493 19.000 0.025 0.000 0.815 176 A HN 0.569 nan 8.150 nan 0.000 0.449 177 R N -0.681 119.836 120.500 0.028 0.000 2.075 177 R HA -0.080 4.259 4.340 -0.002 0.000 0.232 177 R C 2.029 178.372 176.300 0.072 0.000 1.126 177 R CA 1.340 57.457 56.100 0.028 0.000 0.963 177 R CB -0.208 30.099 30.300 0.012 0.000 0.858 177 R HN 0.513 nan 8.270 nan 0.000 0.435 178 E N 0.624 120.885 120.200 0.102 0.000 2.076 178 E HA -0.053 4.296 4.350 -0.002 0.000 0.190 178 E C 2.031 178.753 176.600 0.203 0.000 0.979 178 E CA 1.104 57.588 56.400 0.140 0.000 0.807 178 E CB -0.216 29.561 29.700 0.129 0.000 0.761 178 E HN 0.308 nan 8.360 nan 0.000 0.454 179 A N 1.348 124.249 122.820 0.136 0.000 1.972 179 A HA -0.079 4.240 4.320 -0.002 0.000 0.219 179 A C 2.440 180.131 177.584 0.178 0.000 1.169 179 A CA 1.798 53.918 52.037 0.139 0.000 0.635 179 A CB -1.008 18.019 19.000 0.045 0.000 0.810 179 A HN 0.323 nan 8.150 nan 0.000 0.446 180 G N -0.196 108.671 108.800 0.112 0.000 2.443 180 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.219 180 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.219 180 G C 1.549 176.480 174.900 0.053 0.000 1.131 180 G CA 0.913 46.055 45.100 0.071 0.000 0.775 180 G HN 0.623 nan 8.290 nan 0.000 0.547 181 K N -0.527 119.901 120.400 0.047 0.000 2.211 181 K HA -0.104 4.215 4.320 -0.002 0.000 0.204 181 K C 1.613 178.098 176.600 -0.192 0.000 1.047 181 K CA 1.055 57.288 56.287 -0.088 0.000 0.935 181 K CB -0.217 32.188 32.500 -0.159 0.000 0.728 181 K HN 0.486 nan 8.250 nan 0.000 0.452 182 Y N -0.113 120.183 120.300 -0.006 0.000 2.466 182 Y HA 0.166 4.714 4.550 -0.004 0.000 0.272 182 Y C 1.350 177.245 175.900 -0.009 0.000 1.169 182 Y CA 0.244 58.339 58.100 -0.008 0.000 1.285 182 Y CB 0.554 39.008 38.460 -0.011 0.000 1.078 182 Y HN 0.209 nan 8.280 nan 0.000 0.523 183 G N 0.590 109.451 108.800 0.101 0.000 2.176 183 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.252 183 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.252 183 G C -0.359 174.579 174.900 0.063 0.000 1.024 183 G CA 0.275 45.411 45.100 0.060 0.000 0.755 183 G HN 0.151 nan 8.290 nan 0.000 0.507 184 V N 0.081 120.047 119.914 0.088 0.000 2.581 184 V HA 0.623 4.741 4.120 -0.002 0.000 0.303 184 V C 0.784 176.906 176.094 0.046 0.000 1.041 184 V CA -0.968 61.366 62.300 0.057 0.000 0.907 184 V CB 1.740 33.589 31.823 0.043 0.000 0.994 184 V HN 0.402 nan 8.190 nan 0.000 0.442 185 R N 1.705 122.226 120.500 0.035 0.000 2.457 185 R HA 0.649 4.988 4.340 -0.002 0.000 0.284 185 R C -0.350 175.981 176.300 0.052 0.000 1.024 185 R CA -0.227 55.897 56.100 0.040 0.000 1.025 185 R CB 1.557 31.879 30.300 0.037 0.000 1.063 185 R HN 0.678 nan 8.270 nan 0.000 0.493 186 S N 1.832 117.573 115.700 0.070 0.000 2.561 186 S HA 0.490 4.959 4.470 -0.002 0.000 0.303 186 S C -1.212 173.456 174.600 0.114 0.000 1.110 186 S CA -0.775 57.498 58.200 0.123 0.000 1.034 186 S CB 0.573 63.863 63.200 0.150 0.000 1.010 186 S HN 0.607 nan 8.310 nan 0.000 0.482 187 N N 2.857 121.629 118.700 0.120 0.000 2.610 187 N HA 0.503 5.242 4.740 -0.002 0.000 0.264 187 N C -1.650 173.850 175.510 -0.017 0.000 1.348 187 N CA -0.581 52.490 53.050 0.035 0.000 0.819 187 N CB 1.613 40.116 38.487 0.026 0.000 1.521 187 N HN 0.488 nan 8.380 nan 0.000 0.497 188 L N 0.746 121.908 121.223 -0.101 0.000 2.334 188 L HA 0.624 4.962 4.340 -0.002 0.000 0.273 188 L C -0.294 176.492 176.870 -0.140 0.000 1.013 188 L CA -1.096 53.654 54.840 -0.150 0.000 0.816 188 L CB 2.016 43.941 42.059 -0.223 0.000 1.278 188 L HN 0.107 nan 8.230 nan 0.000 0.431 189 V N 2.039 121.893 119.914 -0.101 0.000 2.328 189 V HA 0.416 4.535 4.120 -0.002 0.000 0.278 189 V C 0.369 176.387 176.094 -0.127 0.000 1.021 189 V CA -0.554 61.687 62.300 -0.099 0.000 0.838 189 V CB 1.377 33.198 31.823 -0.004 0.000 0.999 189 V HN 0.831 nan 8.190 nan 0.000 0.447 190 A N 4.915 127.565 122.820 -0.284 0.000 2.343 190 A HA 0.762 5.081 4.320 -0.002 0.000 0.305 190 A C 0.551 178.095 177.584 -0.066 0.000 1.308 190 A CA -0.007 51.888 52.037 -0.238 0.000 0.949 190 A CB 0.148 18.827 19.000 -0.536 0.000 1.148 190 A HN 1.129 nan 8.150 nan 0.000 0.545 191 A N 2.767 125.617 122.820 0.051 0.000 2.304 191 A HA 0.716 5.035 4.320 -0.002 0.000 0.301 191 A C 0.897 178.497 177.584 0.027 0.000 1.132 191 A CA 0.094 52.190 52.037 0.097 0.000 0.819 191 A CB 0.388 19.479 19.000 0.152 0.000 1.094 191 A HN 1.432 nan 8.150 nan 0.000 0.492 192 G N 0.829 109.442 108.800 -0.311 0.000 2.684 192 G HA2 0.474 4.433 3.960 -0.002 0.000 0.255 192 G HA3 0.474 4.433 3.960 -0.002 0.000 0.255 192 G C -2.461 172.181 174.900 -0.431 0.000 1.219 192 G CA -0.992 43.492 45.100 -1.027 0.000 0.901 192 G HN 0.590 nan 8.290 nan 0.000 0.548 193 P HA 0.335 nan 4.420 nan 0.000 0.275 193 P C -0.747 176.605 177.300 0.086 0.000 1.227 193 P CA -0.050 62.870 63.100 -0.301 0.000 0.781 193 P CB 1.431 32.875 31.700 -0.427 0.000 0.906 194 I N 2.515 123.080 120.570 -0.009 0.000 2.619 194 I HA 0.290 4.459 4.170 -0.002 0.000 0.292 194 I C 0.703 176.798 176.117 -0.037 0.000 1.100 194 I CA -0.969 60.333 61.300 0.004 0.000 1.043 194 I CB 2.278 40.289 38.000 0.018 0.000 1.239 194 I HN 0.255 nan 8.210 nan 0.000 0.420 195 R N 3.623 124.097 120.500 -0.043 0.000 2.345 195 R HA 0.328 4.666 4.340 -0.002 0.000 0.331 195 R C 0.113 176.401 176.300 -0.021 0.000 1.067 195 R CA 0.045 56.124 56.100 -0.035 0.000 0.962 195 R CB 0.228 30.507 30.300 -0.036 0.000 0.987 195 R HN 0.775 nan 8.270 nan 0.000 0.451 196 T N -1.224 113.324 114.554 -0.010 0.000 2.831 196 T HA 0.194 4.543 4.350 -0.002 0.000 0.287 196 T C 0.824 175.531 174.700 0.011 0.000 1.070 196 T CA -1.025 61.081 62.100 0.011 0.000 1.010 196 T CB 0.982 69.867 68.868 0.027 0.000 1.264 196 T HN 0.286 nan 8.240 nan 0.000 0.532 197 L N 1.360 122.597 121.223 0.023 0.000 2.012 197 L HA 0.100 4.439 4.340 -0.002 0.000 0.210 197 L C 2.794 179.686 176.870 0.037 0.000 1.073 197 L CA 2.732 57.589 54.840 0.028 0.000 0.748 197 L CB -1.381 40.699 42.059 0.035 0.000 0.891 197 L HN 0.935 nan 8.230 nan 0.000 0.431 198 A N -0.982 121.866 122.820 0.046 0.000 1.933 198 A HA -0.253 4.066 4.320 -0.002 0.000 0.218 198 A C 2.413 180.010 177.584 0.020 0.000 1.175 198 A CA 1.953 54.019 52.037 0.048 0.000 0.628 198 A CB -0.679 18.357 19.000 0.060 0.000 0.814 198 A HN 0.597 nan 8.150 nan 0.000 0.444 199 M N -0.398 119.203 119.600 0.001 0.000 2.159 199 M HA -0.146 4.333 4.480 -0.002 0.000 0.263 199 M C 2.098 178.394 176.300 -0.005 0.000 1.063 199 M CA 2.011 57.300 55.300 -0.019 0.000 1.110 199 M CB -0.091 32.483 32.600 -0.043 0.000 1.374 199 M HN 0.416 nan 8.290 nan 0.000 0.411 200 S N 0.209 115.911 115.700 0.003 0.000 2.362 200 S HA 0.046 4.515 4.470 -0.002 0.000 0.221 200 S C 1.890 176.498 174.600 0.014 0.000 1.032 200 S CA 1.179 59.383 58.200 0.006 0.000 0.973 200 S CB -0.222 62.981 63.200 0.006 0.000 0.849 200 S HN 0.655 nan 8.310 nan 0.000 0.465 201 A N 0.751 123.586 122.820 0.024 0.000 1.911 201 A HA 0.275 4.593 4.320 -0.002 0.000 0.212 201 A C 1.978 179.583 177.584 0.034 0.000 1.189 201 A CA 0.546 52.603 52.037 0.034 0.000 0.639 201 A CB -0.370 18.660 19.000 0.051 0.000 0.839 201 A HN 0.416 nan 8.150 nan 0.000 0.449 202 I N -0.992 119.595 120.570 0.029 0.000 2.368 202 I HA -0.074 4.095 4.170 -0.002 0.000 0.238 202 I C 2.298 178.413 176.117 -0.004 0.000 1.076 202 I CA 0.674 61.976 61.300 0.004 0.000 1.397 202 I CB -0.450 37.538 38.000 -0.021 0.000 1.141 202 I HN 0.092 nan 8.210 nan 0.000 0.430 203 V N 1.325 121.242 119.914 0.005 0.000 2.244 203 V HA -0.178 3.941 4.120 -0.002 0.000 0.244 203 V C 2.596 178.700 176.094 0.017 0.000 1.042 203 V CA 2.335 64.645 62.300 0.017 0.000 1.006 203 V CB -1.425 30.407 31.823 0.016 0.000 0.641 203 V HN 0.576 nan 8.190 nan 0.000 0.446 204 G N -0.205 108.602 108.800 0.011 0.000 2.408 204 G HA2 -0.123 3.836 3.960 -0.002 0.000 0.217 204 G HA3 -0.123 3.836 3.960 -0.002 0.000 0.217 204 G C 1.613 176.523 174.900 0.016 0.000 1.150 204 G CA 0.911 46.019 45.100 0.013 0.000 0.776 204 G HN 0.597 nan 8.290 nan 0.000 0.542 205 G N 0.991 109.800 108.800 0.016 0.000 2.422 205 G HA2 0.071 4.030 3.960 -0.002 0.000 0.218 205 G HA3 0.071 4.030 3.960 -0.002 0.000 0.218 205 G C 1.942 176.854 174.900 0.019 0.000 1.146 205 G CA 1.378 46.489 45.100 0.018 0.000 0.769 205 G HN 0.625 nan 8.290 nan 0.000 0.547 206 A N 0.014 122.845 122.820 0.018 0.000 2.119 206 A HA 0.320 4.639 4.320 -0.002 0.000 0.216 206 A C 2.283 179.884 177.584 0.029 0.000 1.152 206 A CA 0.552 52.602 52.037 0.021 0.000 0.708 206 A CB -0.183 18.826 19.000 0.016 0.000 0.805 206 A HN 0.353 nan 8.150 nan 0.000 0.460 207 L N -1.378 119.862 121.223 0.028 0.000 2.240 207 L HA 0.110 4.449 4.340 -0.002 0.000 0.211 207 L C 2.082 178.968 176.870 0.026 0.000 1.106 207 L CA 0.508 55.366 54.840 0.030 0.000 0.793 207 L CB -0.745 41.332 42.059 0.030 0.000 0.927 207 L HN 0.590 nan 8.230 nan 0.000 0.446 208 G N 1.569 110.383 108.800 0.023 0.000 2.672 208 G HA2 -0.450 3.509 3.960 -0.002 0.000 0.324 208 G HA3 -0.450 3.509 3.960 -0.002 0.000 0.324 208 G C 0.845 175.757 174.900 0.019 0.000 1.286 208 G CA 0.789 45.901 45.100 0.020 0.000 1.004 208 G HN 0.569 nan 8.290 nan 0.000 0.548 209 E N 0.614 120.825 120.200 0.018 0.000 2.338 209 E HA -0.010 4.339 4.350 -0.002 0.000 0.197 209 E C 1.855 178.466 176.600 0.018 0.000 1.007 209 E CA 1.448 57.858 56.400 0.017 0.000 0.849 209 E CB -0.147 29.563 29.700 0.016 0.000 0.774 209 E HN 0.728 nan 8.360 nan 0.000 0.506 210 E N 0.457 120.669 120.200 0.020 0.000 2.489 210 E HA 0.075 4.424 4.350 -0.002 0.000 0.193 210 E C 1.827 178.441 176.600 0.023 0.000 1.057 210 E CA 0.332 56.745 56.400 0.022 0.000 0.866 210 E CB 0.287 30.001 29.700 0.023 0.000 0.916 210 E HN 0.398 nan 8.360 nan 0.000 0.500 211 A N 1.383 124.216 122.820 0.022 0.000 1.883 211 A HA -0.134 4.185 4.320 -0.002 0.000 0.217 211 A C 2.352 179.949 177.584 0.022 0.000 1.186 211 A CA 1.822 53.872 52.037 0.022 0.000 0.624 211 A CB -1.167 17.844 19.000 0.019 0.000 0.822 211 A HN 0.362 nan 8.150 nan 0.000 0.444 212 G N -0.499 108.313 108.800 0.019 0.000 2.514 212 G HA2 -0.069 3.889 3.960 -0.002 0.000 0.217 212 G HA3 -0.069 3.889 3.960 -0.002 0.000 0.217 212 G C 1.816 176.730 174.900 0.024 0.000 1.198 212 G CA 1.922 47.034 45.100 0.019 0.000 0.780 212 G HN 0.885 nan 8.290 nan 0.000 0.565 213 A N -0.035 122.799 122.820 0.024 0.000 1.877 213 A HA -0.099 4.220 4.320 -0.002 0.000 0.216 213 A C 2.349 179.952 177.584 0.032 0.000 1.186 213 A CA 2.353 54.406 52.037 0.026 0.000 0.620 213 A CB -0.544 18.470 19.000 0.022 0.000 0.822 213 A HN 0.428 nan 8.150 nan 0.000 0.443 214 Q N -0.239 119.581 119.800 0.032 0.000 2.050 214 Q HA -0.114 4.225 4.340 -0.002 0.000 0.202 214 Q C 1.770 177.798 176.000 0.047 0.000 0.980 214 Q CA 1.815 57.642 55.803 0.040 0.000 0.840 214 Q CB -0.260 28.502 28.738 0.039 0.000 0.898 214 Q HN 0.581 nan 8.270 nan 0.000 0.424 215 I N 0.331 120.925 120.570 0.039 0.000 2.439 215 I HA -0.183 3.986 4.170 -0.002 0.000 0.251 215 I C 2.288 178.437 176.117 0.052 0.000 1.139 215 I CA 1.222 62.546 61.300 0.040 0.000 1.438 215 I CB -1.189 36.824 38.000 0.023 0.000 1.085 215 I HN 0.466 nan 8.210 nan 0.000 0.427 216 Q N 1.170 120.998 119.800 0.047 0.000 2.050 216 Q HA -0.180 4.158 4.340 -0.002 0.000 0.202 216 Q C 2.411 178.452 176.000 0.068 0.000 0.980 216 Q CA 1.592 57.426 55.803 0.052 0.000 0.840 216 Q CB 0.028 28.791 28.738 0.040 0.000 0.898 216 Q HN 0.459 nan 8.270 nan 0.000 0.424 217 L N 0.171 121.432 121.223 0.064 0.000 2.056 217 L HA -0.180 4.159 4.340 -0.002 0.000 0.207 217 L C 2.474 179.407 176.870 0.105 0.000 1.078 217 L CA 0.465 55.347 54.840 0.071 0.000 0.749 217 L CB -0.514 41.578 42.059 0.054 0.000 0.901 217 L HN 0.338 nan 8.230 nan 0.000 0.433 218 L N 0.306 121.601 121.223 0.120 0.000 1.990 218 L HA -0.281 4.057 4.340 -0.002 0.000 0.213 218 L C 2.522 179.533 176.870 0.236 0.000 1.072 218 L CA 2.031 56.981 54.840 0.183 0.000 0.755 218 L CB -0.537 41.605 42.059 0.138 0.000 0.889 218 L HN 0.275 nan 8.230 nan 0.000 0.432 219 E N -0.813 119.492 120.200 0.175 0.000 2.072 219 E HA -0.250 4.099 4.350 -0.002 0.000 0.191 219 E C 2.036 178.769 176.600 0.221 0.000 0.985 219 E CA 1.495 58.017 56.400 0.203 0.000 0.801 219 E CB -0.090 29.689 29.700 0.131 0.000 0.750 219 E HN 0.673 nan 8.360 nan 0.000 0.452 220 E N -0.508 119.785 120.200 0.154 0.000 2.047 220 E HA -0.131 4.217 4.350 -0.002 0.000 0.191 220 E C 2.040 178.719 176.600 0.131 0.000 0.987 220 E CA 0.899 57.374 56.400 0.124 0.000 0.799 220 E CB -0.227 29.522 29.700 0.082 0.000 0.752 220 E HN 0.382 nan 8.360 nan 0.000 0.449 221 G N 0.880 109.758 108.800 0.130 0.000 2.418 221 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.217 221 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.217 221 G C 1.195 176.149 174.900 0.090 0.000 1.158 221 G CA 0.323 45.474 45.100 0.084 0.000 0.771 221 G HN 0.279 nan 8.290 nan 0.000 0.545 222 W N 1.315 122.632 121.300 0.027 0.000 2.355 222 W HA -0.096 4.563 4.660 -0.002 0.000 0.309 222 W C 2.113 178.672 176.519 0.067 0.000 1.206 222 W CA 1.842 59.188 57.345 0.003 0.000 1.284 222 W CB -0.344 29.101 29.460 -0.026 0.000 1.145 222 W HN 0.347 nan 8.180 nan 0.000 0.502 223 D N -0.371 120.260 120.400 0.384 0.000 2.144 223 D HA -0.211 4.428 4.640 -0.002 0.000 0.200 223 D C 2.153 178.547 176.300 0.157 0.000 0.978 223 D CA 1.689 55.874 54.000 0.309 0.000 0.833 223 D CB -0.217 40.736 40.800 0.254 0.000 0.961 223 D HN 0.182 nan 8.370 nan 0.000 0.470 224 Q N -0.399 119.459 119.800 0.098 0.000 2.061 224 Q HA -0.120 4.219 4.340 -0.002 0.000 0.204 224 Q C 2.418 178.409 176.000 -0.014 0.000 0.984 224 Q CA 1.184 57.008 55.803 0.035 0.000 0.846 224 Q CB -0.008 28.741 28.738 0.018 0.000 0.902 224 Q HN 0.274 nan 8.270 nan 0.000 0.421 225 R N 0.293 120.750 120.500 -0.073 0.000 2.073 225 R HA 0.080 4.419 4.340 -0.002 0.000 0.229 225 R C 0.654 176.868 176.300 -0.143 0.000 1.120 225 R CA 0.504 56.509 56.100 -0.160 0.000 0.967 225 R CB -0.164 29.949 30.300 -0.311 0.000 0.862 225 R HN 0.077 nan 8.270 nan 0.000 0.436 226 A N 2.489 125.253 122.820 -0.094 0.000 2.515 226 A HA 0.115 4.434 4.320 -0.002 0.000 0.263 226 A C -1.737 175.867 177.584 0.034 0.000 1.096 226 A CA -1.015 51.022 52.037 0.000 0.000 0.769 226 A CB 0.181 19.294 19.000 0.188 0.000 1.040 226 A HN 0.029 nan 8.150 nan 0.000 0.505 227 P HA -0.180 nan 4.420 nan 0.000 0.218 227 P C 0.896 178.225 177.300 0.048 0.000 1.146 227 P CA 1.375 64.483 63.100 0.013 0.000 0.813 227 P CB -0.048 31.647 31.700 -0.008 0.000 0.778 228 I N -6.128 114.493 120.570 0.085 0.000 3.941 228 I HA 0.472 4.641 4.170 -0.002 0.000 0.335 228 I C 0.769 176.968 176.117 0.136 0.000 1.402 228 I CA -0.300 61.060 61.300 0.099 0.000 1.112 228 I CB -0.531 37.533 38.000 0.106 0.000 1.043 228 I HN -0.071 nan 8.210 nan 0.000 0.395 229 G N 1.325 110.225 108.800 0.166 0.000 2.828 229 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.463 229 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.463 229 G C -1.266 173.865 174.900 0.386 0.000 1.394 229 G CA -0.142 45.087 45.100 0.216 0.000 0.862 229 G HN 0.526 nan 8.290 nan 0.000 0.540 230 W N 1.138 122.516 121.300 0.129 0.000 3.439 230 W HA 0.535 5.194 4.660 -0.002 0.000 0.323 230 W C -1.353 175.213 176.519 0.079 0.000 1.174 230 W CA -0.772 56.661 57.345 0.146 0.000 1.224 230 W CB 2.068 31.706 29.460 0.297 0.000 1.348 230 W HN 0.737 nan 8.180 nan 0.000 0.498 231 N N 5.234 123.528 118.700 -0.677 0.000 2.518 231 N HA 0.233 4.971 4.740 -0.002 0.000 0.254 231 N C 0.663 175.755 175.510 -0.696 0.000 0.979 231 N CA -0.172 52.582 53.050 -0.493 0.000 0.930 231 N CB 1.106 39.391 38.487 -0.337 0.000 1.152 231 N HN 0.544 nan 8.380 nan 0.000 0.505 232 M N 1.843 121.237 119.600 -0.343 0.000 2.446 232 M HA -0.088 4.391 4.480 -0.002 0.000 0.263 232 M C 1.001 177.188 176.300 -0.188 0.000 1.066 232 M CA 1.305 56.498 55.300 -0.179 0.000 1.087 232 M CB 0.143 32.745 32.600 0.004 0.000 1.406 232 M HN 0.414 nan 8.290 nan 0.000 0.459 233 K N -0.541 119.738 120.400 -0.201 0.000 2.444 233 K HA -0.021 4.297 4.320 -0.002 0.000 0.193 233 K C -0.118 176.358 176.600 -0.207 0.000 1.024 233 K CA 0.254 56.446 56.287 -0.158 0.000 1.077 233 K CB 0.151 32.584 32.500 -0.112 0.000 0.833 233 K HN 0.066 nan 8.250 nan 0.000 0.517 234 D N -0.102 120.116 120.400 -0.303 0.000 2.440 234 D HA 0.233 4.872 4.640 -0.002 0.000 0.252 234 D C -0.006 176.077 176.300 -0.363 0.000 1.180 234 D CA -0.385 53.425 54.000 -0.317 0.000 0.894 234 D CB 1.482 42.096 40.800 -0.309 0.000 1.111 234 D HN 0.028 nan 8.370 nan 0.000 0.544 235 A N 2.687 125.271 122.820 -0.393 0.000 2.208 235 A HA 0.029 4.348 4.320 -0.002 0.000 0.209 235 A C 1.839 179.305 177.584 -0.196 0.000 1.161 235 A CA 0.669 52.516 52.037 -0.318 0.000 0.782 235 A CB -0.145 18.590 19.000 -0.443 0.000 0.816 235 A HN 0.558 nan 8.150 nan 0.000 0.477 236 T N 1.332 115.772 114.554 -0.190 0.000 2.746 236 T HA -0.081 4.268 4.350 -0.002 0.000 0.267 236 T C -0.280 174.411 174.700 -0.015 0.000 1.039 236 T CA 1.835 63.903 62.100 -0.053 0.000 1.142 236 T CB -1.038 67.814 68.868 -0.027 0.000 0.866 236 T HN 0.389 nan 8.240 nan 0.000 0.444 237 P HA -0.026 nan 4.420 nan 0.000 0.216 237 P C 1.618 178.972 177.300 0.090 0.000 1.150 237 P CA 0.586 63.700 63.100 0.024 0.000 0.837 237 P CB -0.187 31.515 31.700 0.004 0.000 0.786 238 V N 0.169 120.144 119.914 0.102 0.000 2.307 238 V HA -0.234 3.885 4.120 -0.002 0.000 0.245 238 V C 2.482 178.640 176.094 0.107 0.000 1.045 238 V CA 2.195 64.581 62.300 0.144 0.000 1.024 238 V CB -1.784 30.138 31.823 0.164 0.000 0.651 238 V HN 0.095 nan 8.190 nan 0.000 0.449 239 A N -0.184 122.691 122.820 0.092 0.000 1.908 239 A HA -0.269 4.050 4.320 -0.002 0.000 0.218 239 A C 2.298 179.931 177.584 0.081 0.000 1.181 239 A CA 2.123 54.219 52.037 0.099 0.000 0.627 239 A CB -0.479 18.596 19.000 0.126 0.000 0.818 239 A HN 0.548 nan 8.150 nan 0.000 0.445 240 K N -1.001 119.442 120.400 0.071 0.000 2.097 240 K HA -0.104 4.215 4.320 -0.002 0.000 0.206 240 K C 2.087 178.730 176.600 0.071 0.000 1.049 240 K CA 1.746 58.071 56.287 0.062 0.000 0.933 240 K CB -0.377 32.154 32.500 0.050 0.000 0.717 240 K HN 0.509 nan 8.250 nan 0.000 0.442 241 T N 0.969 115.573 114.554 0.083 0.000 2.777 241 T HA -0.094 4.255 4.350 -0.002 0.000 0.266 241 T C 2.021 176.770 174.700 0.081 0.000 1.040 241 T CA 1.065 63.217 62.100 0.087 0.000 1.141 241 T CB -0.148 68.781 68.868 0.101 0.000 0.868 241 T HN -0.057 nan 8.240 nan 0.000 0.444 242 V N 1.074 121.036 119.914 0.081 0.000 2.343 242 V HA -0.210 3.909 4.120 -0.002 0.000 0.247 242 V C 2.836 178.976 176.094 0.077 0.000 1.051 242 V CA 1.388 63.734 62.300 0.078 0.000 1.036 242 V CB -0.817 31.056 31.823 0.082 0.000 0.654 242 V HN 0.604 nan 8.190 nan 0.000 0.451 243 C N 0.243 119.587 119.300 0.074 0.000 2.413 243 C HA -0.109 4.350 4.460 -0.002 0.000 0.277 243 C C 3.087 178.133 174.990 0.094 0.000 1.265 243 C CA 0.655 59.718 59.018 0.075 0.000 1.752 243 C CB -1.452 26.327 27.740 0.065 0.000 1.998 243 C HN 0.640 nan 8.230 nan 0.000 0.489 244 A N 0.424 123.302 122.820 0.097 0.000 1.883 244 A HA -0.170 4.149 4.320 -0.002 0.000 0.217 244 A C 2.117 179.779 177.584 0.130 0.000 1.186 244 A CA 1.666 53.776 52.037 0.122 0.000 0.624 244 A CB -0.658 18.403 19.000 0.101 0.000 0.822 244 A HN 0.620 nan 8.150 nan 0.000 0.444 245 L N -0.849 120.434 121.223 0.099 0.000 2.141 245 L HA -0.110 4.229 4.340 -0.002 0.000 0.209 245 L C 2.348 179.265 176.870 0.079 0.000 1.094 245 L CA 0.748 55.639 54.840 0.086 0.000 0.763 245 L CB -0.323 41.778 42.059 0.071 0.000 0.908 245 L HN 0.373 nan 8.230 nan 0.000 0.437 246 L N -0.880 120.390 121.223 0.078 0.000 2.291 246 L HA -0.052 4.287 4.340 -0.002 0.000 0.214 246 L C 1.820 178.727 176.870 0.063 0.000 1.120 246 L CA 0.038 54.916 54.840 0.064 0.000 0.799 246 L CB -0.366 41.729 42.059 0.059 0.000 0.925 246 L HN 0.326 nan 8.230 nan 0.000 0.446 247 S N -1.217 114.540 115.700 0.095 0.000 2.625 247 S HA 0.028 4.497 4.470 -0.002 0.000 0.262 247 S C 0.705 175.320 174.600 0.026 0.000 1.223 247 S CA -0.504 57.761 58.200 0.108 0.000 0.993 247 S CB 0.619 63.977 63.200 0.263 0.000 1.051 247 S HN 0.102 nan 8.310 nan 0.000 0.562 248 D N -0.704 119.632 120.400 -0.106 0.000 2.328 248 D HA 0.115 4.754 4.640 -0.002 0.000 0.226 248 D C 0.369 176.424 176.300 -0.409 0.000 1.066 248 D CA 0.333 54.151 54.000 -0.303 0.000 0.861 248 D CB -0.193 40.331 40.800 -0.459 0.000 0.912 248 D HN 0.658 nan 8.370 nan 0.000 0.521 249 W N 0.127 121.440 121.300 0.021 0.000 3.197 249 W HA 0.255 4.913 4.660 -0.002 0.000 0.274 249 W C 0.682 177.215 176.519 0.024 0.000 1.297 249 W CA -0.131 57.227 57.345 0.022 0.000 1.662 249 W CB 0.513 29.986 29.460 0.023 0.000 1.106 249 W HN -0.171 nan 8.180 nan 0.000 0.663 250 L N 2.422 123.743 121.223 0.163 0.000 2.784 250 L HA 0.254 4.593 4.340 -0.002 0.000 0.241 250 L C -1.480 175.422 176.870 0.054 0.000 1.352 250 L CA -1.027 53.881 54.840 0.113 0.000 0.911 250 L CB 0.685 42.810 42.059 0.110 0.000 1.227 250 L HN -0.250 nan 8.230 nan 0.000 0.501 251 P HA 0.024 nan 4.420 nan 0.000 0.241 251 P C 0.841 178.145 177.300 0.007 0.000 1.191 251 P CA 0.449 63.545 63.100 -0.007 0.000 0.771 251 P CB 0.621 32.294 31.700 -0.046 0.000 0.929 252 A N -0.905 121.929 122.820 0.022 0.000 2.564 252 A HA 0.348 4.667 4.320 -0.002 0.000 0.279 252 A C 0.376 177.976 177.584 0.027 0.000 1.232 252 A CA 0.063 52.113 52.037 0.021 0.000 0.950 252 A CB -0.121 18.893 19.000 0.023 0.000 1.138 252 A HN 0.023 nan 8.150 nan 0.000 0.526 253 T N 0.443 115.016 114.554 0.033 0.000 2.786 253 T HA 0.603 4.952 4.350 -0.002 0.000 0.283 253 T C -0.547 174.171 174.700 0.031 0.000 0.992 253 T CA -0.153 61.967 62.100 0.034 0.000 0.954 253 T CB 1.490 70.385 68.868 0.045 0.000 0.934 253 T HN 0.191 nan 8.240 nan 0.000 0.440 254 T N 0.920 115.488 114.554 0.025 0.000 2.840 254 T HA 0.548 4.897 4.350 -0.002 0.000 0.317 254 T C 0.756 175.466 174.700 0.017 0.000 1.401 254 T CA 0.627 62.743 62.100 0.026 0.000 1.028 254 T CB 1.012 69.896 68.868 0.026 0.000 1.317 254 T HN 1.040 nan 8.240 nan 0.000 0.495 255 G N 2.388 111.202 108.800 0.022 0.000 2.155 255 G HA2 -0.157 3.802 3.960 -0.002 0.000 0.257 255 G HA3 -0.157 3.802 3.960 -0.002 0.000 0.257 255 G C -0.117 174.781 174.900 -0.003 0.000 0.983 255 G CA 0.652 45.757 45.100 0.008 0.000 0.676 255 G HN 0.809 nan 8.290 nan 0.000 0.528 256 D N -0.781 119.618 120.400 -0.002 0.000 2.525 256 D HA 0.767 5.406 4.640 -0.002 0.000 0.249 256 D C 0.097 176.367 176.300 -0.051 0.000 1.072 256 D CA -0.549 53.445 54.000 -0.010 0.000 1.067 256 D CB 1.433 42.239 40.800 0.011 0.000 1.282 256 D HN 0.128 nan 8.370 nan 0.000 0.587 257 I N 1.519 122.048 120.570 -0.070 0.000 2.478 257 I HA 0.296 4.465 4.170 -0.002 0.000 0.287 257 I C -0.846 175.132 176.117 -0.231 0.000 1.042 257 I CA -0.648 60.520 61.300 -0.220 0.000 1.067 257 I CB 1.888 39.685 38.000 -0.337 0.000 1.233 257 I HN 0.138 nan 8.210 nan 0.000 0.431 258 I N 6.494 126.917 120.570 -0.246 0.000 2.354 258 I HA 0.283 4.452 4.170 -0.002 0.000 0.292 258 I C -0.797 175.172 176.117 -0.246 0.000 0.989 258 I CA -0.396 60.838 61.300 -0.110 0.000 1.188 258 I CB 0.766 38.762 38.000 -0.007 0.000 1.342 258 I HN 0.259 nan 8.210 nan 0.000 0.457 259 Y N 4.912 125.196 120.300 -0.026 0.000 2.404 259 Y HA 0.581 5.130 4.550 -0.002 0.000 0.344 259 Y C 0.571 176.497 175.900 0.044 0.000 0.970 259 Y CA -0.791 57.269 58.100 -0.067 0.000 1.180 259 Y CB 1.237 39.558 38.460 -0.231 0.000 1.138 259 Y HN 0.626 nan 8.280 nan 0.000 0.510 260 A N 3.113 126.021 122.820 0.146 0.000 3.079 260 A HA 0.320 4.638 4.320 -0.002 0.000 0.315 260 A C 0.055 177.761 177.584 0.205 0.000 1.334 260 A CA -0.421 51.745 52.037 0.216 0.000 1.048 260 A CB -0.524 18.603 19.000 0.211 0.000 1.156 260 A HN 0.755 nan 8.150 nan 0.000 0.523 261 D N -0.157 120.331 120.400 0.148 0.000 2.594 261 D HA 0.207 4.846 4.640 -0.002 0.000 0.256 261 D C 0.877 177.197 176.300 0.033 0.000 1.393 261 D CA 0.474 54.391 54.000 -0.138 0.000 0.797 261 D CB -0.445 40.451 40.800 0.160 0.000 1.110 261 D HN 0.968 nan 8.370 nan 0.000 0.495 262 G N 0.320 109.308 108.800 0.314 0.000 2.168 262 G HA2 -0.149 3.809 3.960 -0.002 0.000 0.263 262 G HA3 -0.149 3.809 3.960 -0.002 0.000 0.263 262 G C 1.274 176.280 174.900 0.176 0.000 0.977 262 G CA 0.675 46.001 45.100 0.377 0.000 0.659 262 G HN 1.463 nan 8.290 nan 0.000 0.533 263 G N -1.081 107.796 108.800 0.129 0.000 2.159 263 G HA2 0.081 4.040 3.960 -0.002 0.000 0.256 263 G HA3 0.081 4.040 3.960 -0.002 0.000 0.256 263 G C 1.695 176.517 174.900 -0.131 0.000 0.977 263 G CA 1.319 46.428 45.100 0.014 0.000 0.652 263 G HN 2.087 nan 8.290 nan 0.000 0.531 264 A N 0.572 123.279 122.820 -0.189 0.000 1.917 264 A HA -0.029 4.290 4.320 -0.002 0.000 0.219 264 A C 1.825 179.119 177.584 -0.483 0.000 1.182 264 A CA 2.433 54.165 52.037 -0.509 0.000 0.633 264 A CB -0.806 17.439 19.000 -1.258 0.000 0.819 264 A HN 1.703 nan 8.150 nan 0.000 0.448 265 H N -1.251 117.543 119.070 -0.461 0.000 2.546 265 H HA 0.044 4.599 4.556 -0.002 0.000 0.277 265 H C 1.521 176.632 175.328 -0.361 0.000 1.004 265 H CA 1.553 57.338 56.048 -0.439 0.000 1.231 265 H CB -0.514 28.979 29.762 -0.448 0.000 1.382 265 H HN 0.428 nan 8.280 nan 0.000 0.580 266 T N -2.565 111.529 114.554 -0.767 0.000 3.107 266 T HA 0.104 4.453 4.350 -0.002 0.000 0.249 266 T C 0.379 174.868 174.700 -0.352 0.000 1.096 266 T CA -0.463 61.270 62.100 -0.612 0.000 1.012 266 T CB 0.127 68.674 68.868 -0.535 0.000 0.977 266 T HN 0.233 nan 8.240 nan 0.000 0.527 267 Q N 0.332 119.942 119.800 -0.316 0.000 2.347 267 Q HA 0.464 4.803 4.340 -0.002 0.000 0.271 267 Q C 0.124 175.992 176.000 -0.221 0.000 1.064 267 Q CA -0.710 54.954 55.803 -0.232 0.000 0.800 267 Q CB 2.358 30.972 28.738 -0.206 0.000 1.304 267 Q HN 0.125 nan 8.270 nan 0.000 0.438 268 L N 1.515 122.637 121.223 -0.170 0.000 2.095 268 L HA 0.125 4.464 4.340 -0.002 0.000 0.204 268 L C -0.177 176.611 176.870 -0.137 0.000 1.080 268 L CA 1.778 56.529 54.840 -0.148 0.000 0.759 268 L CB 0.278 42.268 42.059 -0.115 0.000 0.914 268 L HN 0.578 nan 8.230 nan 0.000 0.439 269 L N 0.000 121.151 121.223 -0.119 0.000 2.949 269 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 269 L CA 0.000 54.779 54.840 -0.102 0.000 0.813 269 L CB 0.000 42.016 42.059 -0.072 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502