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 2jat_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKIAIFGTVG AGKSTISAEI SKKLGYEIFK EPVEENPYFE QYYKDLKKTV DATA SEQUENCE FKMQIYMLTA RSKQLKQXXX LENIIFDRTL LEDPIFMKVN YDLNNVDQTD DATA SEQUENCE YNTYIDFYNN VVLXXXXXXX XXLSFDIVIY LRVSTKTAIS RIKKRGRSEE DATA SEQUENCE LLIGEEYWET LNKNYEEFYK QNVYDFPFFV VDAELDVKTQ IELIMNKLNS DATA SEQUENCE IK 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 0.000 176.357 176.300 0.094 0.000 1.140 1 M CA 0.000 55.344 55.300 0.073 0.000 0.988 1 M CB 0.000 32.710 32.600 0.183 0.000 1.302 2 K N 5.500 126.008 120.400 0.180 0.000 2.358 2 K HA 0.772 5.079 4.320 -0.022 0.000 0.260 2 K C -1.257 175.585 176.600 0.404 0.000 0.956 2 K CA -0.425 56.051 56.287 0.315 0.000 0.834 2 K CB 1.722 34.441 32.500 0.365 0.000 1.102 2 K HN 0.660 nan 8.250 nan 0.000 0.431 3 I N 2.690 123.496 120.570 0.394 0.000 2.382 3 I HA 0.310 4.466 4.170 -0.022 0.000 0.286 3 I C -0.208 176.047 176.117 0.229 0.000 1.002 3 I CA -0.635 60.833 61.300 0.281 0.000 1.135 3 I CB 1.839 39.982 38.000 0.239 0.000 1.288 3 I HN 0.607 nan 8.210 nan 0.000 0.448 4 A N 7.726 130.510 122.820 -0.060 0.000 2.331 4 A HA 0.748 5.054 4.320 -0.022 0.000 0.283 4 A C -0.360 177.218 177.584 -0.010 0.000 1.142 4 A CA -0.358 51.497 52.037 -0.303 0.000 0.812 4 A CB 0.445 18.822 19.000 -1.038 0.000 1.074 4 A HN 0.563 nan 8.150 nan 0.000 0.497 5 I N 2.119 122.741 120.570 0.087 0.000 2.378 5 I HA 0.392 4.548 4.170 -0.022 0.000 0.291 5 I C -0.902 175.355 176.117 0.232 0.000 0.992 5 I CA -0.183 61.217 61.300 0.168 0.000 1.154 5 I CB 1.099 39.183 38.000 0.140 0.000 1.315 5 I HN 0.701 nan 8.210 nan 0.000 0.448 6 F N 5.059 125.082 119.950 0.121 0.000 2.536 6 F HA 0.789 5.304 4.527 -0.020 0.000 0.322 6 F C -0.103 175.821 175.800 0.207 0.000 1.144 6 F CA 0.080 58.188 58.000 0.179 0.000 0.924 6 F CB 1.840 40.973 39.000 0.221 0.000 1.181 6 F HN 0.609 nan 8.300 nan 0.000 0.438 7 G N 2.725 111.263 108.800 -0.436 0.000 2.321 7 G HA2 0.305 4.252 3.960 -0.022 0.000 0.298 7 G HA3 0.305 4.252 3.960 -0.022 0.000 0.298 7 G C -1.269 172.907 174.900 -1.206 0.000 1.385 7 G CA -0.461 44.190 45.100 -0.749 0.000 0.856 7 G HN 0.712 nan 8.290 nan 0.000 0.584 8 T N -1.054 112.753 114.554 -1.244 0.000 2.667 8 T HA 0.393 4.729 4.350 -0.022 0.000 0.305 8 T C 0.949 175.508 174.700 -0.236 0.000 1.022 8 T CA 0.064 61.708 62.100 -0.761 0.000 0.995 8 T CB 0.427 69.049 68.868 -0.410 0.000 1.026 8 T HN 0.954 nan 8.240 nan 0.000 0.527 9 V N 2.239 122.151 119.914 -0.004 0.000 2.540 9 V HA 0.382 4.489 4.120 -0.022 0.000 0.297 9 V C 1.668 177.661 176.094 -0.169 0.000 1.024 9 V CA 0.893 63.197 62.300 0.007 0.000 1.105 9 V CB -0.028 31.862 31.823 0.112 0.000 0.938 9 V HN 1.256 nan 8.190 nan 0.000 0.482 10 G N 3.925 112.643 108.800 -0.136 0.000 2.143 10 G HA2 -0.206 3.740 3.960 -0.022 0.000 0.249 10 G HA3 -0.206 3.740 3.960 -0.022 0.000 0.249 10 G C 0.881 175.699 174.900 -0.135 0.000 0.981 10 G CA 0.380 45.387 45.100 -0.156 0.000 0.665 10 G HN 1.314 nan 8.290 nan 0.000 0.528 11 A N -0.372 122.370 122.820 -0.130 0.000 1.969 11 A HA 0.500 4.807 4.320 -0.022 0.000 0.218 11 A C 2.521 180.053 177.584 -0.087 0.000 1.169 11 A CA 2.309 54.273 52.037 -0.122 0.000 0.635 11 A CB -0.316 18.597 19.000 -0.145 0.000 0.810 11 A HN 2.509 nan 8.150 nan 0.000 0.445 12 G N -1.213 107.548 108.800 -0.066 0.000 2.186 12 G HA2 -0.142 3.805 3.960 -0.022 0.000 0.130 12 G HA3 -0.142 3.805 3.960 -0.022 0.000 0.130 12 G C 0.543 175.431 174.900 -0.020 0.000 1.031 12 G CA 0.457 45.531 45.100 -0.043 0.000 0.697 12 G HN 0.421 nan 8.290 nan 0.000 0.494 13 K N 0.684 121.077 120.400 -0.011 0.000 2.025 13 K HA -0.065 4.242 4.320 -0.022 0.000 0.207 13 K C 2.826 179.439 176.600 0.022 0.000 1.049 13 K CA 1.885 58.183 56.287 0.019 0.000 0.933 13 K CB -0.214 32.304 32.500 0.030 0.000 0.714 13 K HN 0.498 nan 8.250 nan 0.000 0.438 14 S N 0.610 116.316 115.700 0.010 0.000 2.368 14 S HA -0.153 4.304 4.470 -0.022 0.000 0.225 14 S C 2.101 176.702 174.600 0.001 0.000 1.030 14 S CA 1.758 59.961 58.200 0.006 0.000 0.999 14 S CB -0.797 62.401 63.200 -0.004 0.000 0.844 14 S HN 0.198 nan 8.310 nan 0.000 0.459 15 T N 3.015 117.566 114.554 -0.005 0.000 2.674 15 T HA 0.026 4.363 4.350 -0.022 0.000 0.265 15 T C 1.743 176.442 174.700 -0.001 0.000 1.039 15 T CA 1.288 63.383 62.100 -0.008 0.000 1.150 15 T CB -0.407 68.452 68.868 -0.016 0.000 0.864 15 T HN 0.198 nan 8.240 nan 0.000 0.427 16 I N 2.323 122.896 120.570 0.006 0.000 2.208 16 I HA -0.145 4.012 4.170 -0.022 0.000 0.245 16 I C 2.795 178.927 176.117 0.026 0.000 1.097 16 I CA 1.496 62.806 61.300 0.017 0.000 1.363 16 I CB -1.524 36.493 38.000 0.029 0.000 1.051 16 I HN 0.335 nan 8.210 nan 0.000 0.413 17 S N 0.984 116.703 115.700 0.032 0.000 2.387 17 S HA -0.020 4.437 4.470 -0.022 0.000 0.226 17 S C 2.221 176.833 174.600 0.020 0.000 1.026 17 S CA 0.758 58.982 58.200 0.040 0.000 0.972 17 S CB -0.695 62.539 63.200 0.056 0.000 0.814 17 S HN 0.372 nan 8.310 nan 0.000 0.477 18 A N 1.967 124.792 122.820 0.008 0.000 1.972 18 A HA -0.086 4.221 4.320 -0.022 0.000 0.219 18 A C 2.285 179.864 177.584 -0.009 0.000 1.169 18 A CA 1.389 53.424 52.037 -0.003 0.000 0.635 18 A CB -0.477 18.518 19.000 -0.008 0.000 0.810 18 A HN 0.520 nan 8.150 nan 0.000 0.446 19 E N -0.045 120.151 120.200 -0.006 0.000 2.046 19 E HA -0.111 4.226 4.350 -0.022 0.000 0.190 19 E C 2.107 178.694 176.600 -0.021 0.000 0.982 19 E CA 0.966 57.359 56.400 -0.011 0.000 0.800 19 E CB -0.324 29.373 29.700 -0.006 0.000 0.756 19 E HN 0.584 nan 8.360 nan 0.000 0.449 20 I N 1.168 121.730 120.570 -0.015 0.000 2.151 20 I HA -0.273 3.884 4.170 -0.022 0.000 0.243 20 I C 2.640 178.707 176.117 -0.082 0.000 1.080 20 I CA 1.100 62.377 61.300 -0.039 0.000 1.339 20 I CB -1.449 36.546 38.000 -0.007 0.000 1.039 20 I HN 0.052 nan 8.210 nan 0.000 0.409 21 S N 0.866 116.539 115.700 -0.046 0.000 2.353 21 S HA -0.239 4.217 4.470 -0.022 0.000 0.222 21 S C 2.059 176.621 174.600 -0.063 0.000 1.035 21 S CA 1.753 59.926 58.200 -0.044 0.000 1.025 21 S CB -0.113 63.085 63.200 -0.004 0.000 0.902 21 S HN 0.387 nan 8.310 nan 0.000 0.440 22 K N 0.550 120.923 120.400 -0.045 0.000 2.074 22 K HA -0.096 4.210 4.320 -0.022 0.000 0.209 22 K C 2.389 178.955 176.600 -0.057 0.000 1.048 22 K CA 1.550 57.813 56.287 -0.040 0.000 0.926 22 K CB -0.110 32.373 32.500 -0.029 0.000 0.713 22 K HN 0.348 nan 8.250 nan 0.000 0.444 23 K N 0.267 120.622 120.400 -0.075 0.000 2.062 23 K HA -0.034 4.272 4.320 -0.022 0.000 0.205 23 K C 2.040 178.557 176.600 -0.138 0.000 1.051 23 K CA 0.999 57.234 56.287 -0.087 0.000 0.941 23 K CB 0.092 32.547 32.500 -0.074 0.000 0.719 23 K HN 0.102 nan 8.250 nan 0.000 0.440 24 L N -1.278 119.800 121.223 -0.243 0.000 2.316 24 L HA 0.137 4.463 4.340 -0.022 0.000 0.207 24 L C 1.149 177.833 176.870 -0.311 0.000 1.070 24 L CA 0.603 55.186 54.840 -0.427 0.000 0.820 24 L CB 0.207 41.682 42.059 -0.972 0.000 0.992 24 L HN 0.444 nan 8.230 nan 0.000 0.466 25 G N -0.785 107.907 108.800 -0.181 0.000 2.131 25 G HA2 -0.238 3.709 3.960 -0.022 0.000 0.201 25 G HA3 -0.238 3.709 3.960 -0.022 0.000 0.201 25 G C -0.093 174.944 174.900 0.228 0.000 1.000 25 G CA -0.571 44.543 45.100 0.023 0.000 0.680 25 G HN 0.262 nan 8.290 nan 0.000 0.514 26 Y N 0.837 121.140 120.300 0.005 0.000 2.376 26 Y HA 0.484 5.020 4.550 -0.023 0.000 0.325 26 Y C 1.106 177.000 175.900 -0.011 0.000 1.199 26 Y CA -0.898 57.206 58.100 0.006 0.000 1.206 26 Y CB 0.837 39.308 38.460 0.017 0.000 1.229 26 Y HN 0.435 nan 8.280 nan 0.000 0.480 27 E N 1.664 121.952 120.200 0.147 0.000 2.374 27 E HA 0.390 4.727 4.350 -0.022 0.000 0.260 27 E C -1.274 175.332 176.600 0.010 0.000 1.101 27 E CA -0.508 55.908 56.400 0.026 0.000 0.907 27 E CB 1.082 30.760 29.700 -0.038 0.000 1.014 27 E HN 0.468 nan 8.360 nan 0.000 0.427 28 I N 1.959 122.483 120.570 -0.076 0.000 2.354 28 I HA 0.205 4.362 4.170 -0.022 0.000 0.292 28 I C -0.694 175.307 176.117 -0.193 0.000 0.989 28 I CA -0.885 60.376 61.300 -0.065 0.000 1.188 28 I CB 0.677 38.655 38.000 -0.037 0.000 1.342 28 I HN 0.467 nan 8.210 nan 0.000 0.457 29 F N 5.873 125.712 119.950 -0.184 0.000 2.413 29 F HA 0.330 4.845 4.527 -0.020 0.000 0.359 29 F C 0.546 176.358 175.800 0.020 0.000 1.122 29 F CA -0.180 57.760 58.000 -0.101 0.000 1.160 29 F CB 0.506 39.402 39.000 -0.174 0.000 1.146 29 F HN 0.315 nan 8.300 nan 0.000 0.514 30 K N 3.042 123.477 120.400 0.058 0.000 2.664 30 K HA 0.167 4.474 4.320 -0.022 0.000 0.234 30 K C -0.731 175.894 176.600 0.041 0.000 0.980 30 K CA -0.610 55.706 56.287 0.048 0.000 0.996 30 K CB 0.719 33.209 32.500 -0.016 0.000 1.190 30 K HN 0.329 nan 8.250 nan 0.000 0.479 31 E N 4.548 124.798 120.200 0.083 0.000 2.271 31 E HA 0.031 4.368 4.350 -0.022 0.000 0.255 31 E C -2.201 174.409 176.600 0.016 0.000 1.177 31 E CA -1.472 54.966 56.400 0.063 0.000 0.946 31 E CB 0.115 29.860 29.700 0.075 0.000 1.009 31 E HN 0.384 nan 8.360 nan 0.000 0.451 32 P HA 0.070 nan 4.420 nan 0.000 0.282 32 P C 0.992 178.243 177.300 -0.082 0.000 1.274 32 P CA -0.282 62.793 63.100 -0.042 0.000 0.770 32 P CB 1.119 32.799 31.700 -0.033 0.000 0.867 33 V N 3.291 123.096 119.914 -0.182 0.000 2.568 33 V HA -0.229 3.878 4.120 -0.022 0.000 0.253 33 V C 2.096 178.005 176.094 -0.308 0.000 1.072 33 V CA 1.779 63.844 62.300 -0.392 0.000 1.084 33 V CB -1.079 30.355 31.823 -0.648 0.000 0.676 33 V HN 0.576 nan 8.190 nan 0.000 0.469 34 E N -0.262 119.840 120.200 -0.163 0.000 2.418 34 E HA -0.148 4.189 4.350 -0.022 0.000 0.197 34 E C 1.817 178.393 176.600 -0.040 0.000 1.026 34 E CA 0.722 57.073 56.400 -0.081 0.000 0.862 34 E CB 0.042 29.712 29.700 -0.050 0.000 0.799 34 E HN 0.710 nan 8.360 nan 0.000 0.518 35 E N 0.644 120.826 120.200 -0.031 0.000 2.431 35 E HA -0.002 4.335 4.350 -0.022 0.000 0.200 35 E C 0.559 177.166 176.600 0.011 0.000 0.995 35 E CA -0.279 56.127 56.400 0.009 0.000 0.915 35 E CB 0.290 30.016 29.700 0.044 0.000 0.930 35 E HN -0.011 nan 8.360 nan 0.000 0.496 36 N N 2.348 121.034 118.700 -0.023 0.000 2.416 36 N HA -0.015 4.711 4.740 -0.022 0.000 0.271 36 N C -2.018 173.369 175.510 -0.205 0.000 1.245 36 N CA -1.141 51.809 53.050 -0.166 0.000 0.940 36 N CB 0.991 39.417 38.487 -0.102 0.000 1.175 36 N HN -0.092 nan 8.380 nan 0.000 0.483 37 P HA 0.042 nan 4.420 nan 0.000 0.245 37 P C 0.164 177.224 177.300 -0.400 0.000 1.212 37 P CA 0.737 63.633 63.100 -0.341 0.000 0.774 37 P CB 0.001 31.456 31.700 -0.410 0.000 0.999 38 Y N -2.861 117.307 120.300 -0.219 0.000 2.509 38 Y HA 0.128 4.665 4.550 -0.021 0.000 0.270 38 Y C 2.077 177.961 175.900 -0.027 0.000 1.103 38 Y CA -0.078 57.944 58.100 -0.130 0.000 1.278 38 Y CB -0.508 37.831 38.460 -0.201 0.000 1.087 38 Y HN -0.163 nan 8.280 nan 0.000 0.542 39 F N 1.620 121.550 119.950 -0.034 0.000 2.161 39 F HA -0.248 4.265 4.527 -0.023 0.000 0.300 39 F C 2.320 178.190 175.800 0.117 0.000 1.089 39 F CA 1.944 59.943 58.000 -0.002 0.000 1.282 39 F CB -0.181 38.811 39.000 -0.014 0.000 1.010 39 F HN 0.089 nan 8.300 nan 0.000 0.485 40 E N -0.656 119.617 120.200 0.121 0.000 2.072 40 E HA -0.215 4.121 4.350 -0.022 0.000 0.191 40 E C 1.843 178.444 176.600 0.001 0.000 0.985 40 E CA 1.273 57.705 56.400 0.054 0.000 0.801 40 E CB 0.004 29.753 29.700 0.081 0.000 0.750 40 E HN 0.439 nan 8.360 nan 0.000 0.452 41 Q N -0.812 119.003 119.800 0.025 0.000 2.408 41 Q HA -0.079 4.248 4.340 -0.022 0.000 0.205 41 Q C 1.595 177.596 176.000 0.002 0.000 0.919 41 Q CA 0.264 56.079 55.803 0.018 0.000 0.932 41 Q CB -0.321 28.440 28.738 0.038 0.000 1.058 41 Q HN 0.396 nan 8.270 nan 0.000 0.517 42 Y N 1.132 121.323 120.300 -0.181 0.000 2.014 42 Y HA -0.344 4.192 4.550 -0.023 0.000 0.272 42 Y C 1.649 177.330 175.900 -0.364 0.000 1.164 42 Y CA 1.824 59.739 58.100 -0.307 0.000 1.114 42 Y CB -0.696 37.467 38.460 -0.496 0.000 0.961 42 Y HN 0.059 nan 8.280 nan 0.000 0.489 43 Y N 0.037 120.111 120.300 -0.377 0.000 2.439 43 Y HA -0.092 4.444 4.550 -0.023 0.000 0.292 43 Y C 2.284 177.991 175.900 -0.322 0.000 1.130 43 Y CA 1.121 58.931 58.100 -0.484 0.000 1.254 43 Y CB -0.167 38.072 38.460 -0.368 0.000 1.000 43 Y HN 0.077 nan 8.280 nan 0.000 0.554 44 K N -0.485 119.867 120.400 -0.079 0.000 2.280 44 K HA -0.140 4.166 4.320 -0.022 0.000 0.202 44 K C 0.002 176.549 176.600 -0.087 0.000 1.047 44 K CA 1.289 57.537 56.287 -0.065 0.000 0.942 44 K CB 0.163 32.640 32.500 -0.038 0.000 0.739 44 K HN 0.064 nan 8.250 nan 0.000 0.457 45 D N -0.467 119.856 120.400 -0.127 0.000 2.881 45 D HA 0.044 4.670 4.640 -0.022 0.000 0.238 45 D C 0.221 176.430 176.300 -0.152 0.000 1.368 45 D CA -0.102 53.832 54.000 -0.110 0.000 0.871 45 D CB 0.223 40.987 40.800 -0.060 0.000 1.516 45 D HN -0.141 nan 8.370 nan 0.000 0.544 46 L N 2.167 123.262 121.223 -0.213 0.000 2.042 46 L HA -0.084 4.243 4.340 -0.022 0.000 0.210 46 L C 2.512 179.310 176.870 -0.120 0.000 1.076 46 L CA 1.474 56.155 54.840 -0.264 0.000 0.749 46 L CB -0.024 41.866 42.059 -0.281 0.000 0.893 46 L HN 0.224 nan 8.230 nan 0.000 0.432 47 K N -0.446 119.910 120.400 -0.072 0.000 2.020 47 K HA -0.265 4.041 4.320 -0.022 0.000 0.212 47 K C 2.138 178.738 176.600 0.000 0.000 1.050 47 K CA 1.936 58.209 56.287 -0.024 0.000 0.929 47 K CB -0.123 32.362 32.500 -0.025 0.000 0.714 47 K HN 0.277 nan 8.250 nan 0.000 0.443 48 K N -0.464 119.932 120.400 -0.008 0.000 2.097 48 K HA -0.079 4.227 4.320 -0.022 0.000 0.205 48 K C 2.045 178.674 176.600 0.049 0.000 1.050 48 K CA 1.750 58.048 56.287 0.017 0.000 0.938 48 K CB 0.030 32.537 32.500 0.012 0.000 0.718 48 K HN 0.160 nan 8.250 nan 0.000 0.442 49 T N 0.253 114.831 114.554 0.040 0.000 3.033 49 T HA -0.022 4.314 4.350 -0.022 0.000 0.248 49 T C 1.849 176.625 174.700 0.126 0.000 1.040 49 T CA 0.376 62.533 62.100 0.094 0.000 1.133 49 T CB -0.051 68.892 68.868 0.125 0.000 0.895 49 T HN 0.017 nan 8.240 nan 0.000 0.465 50 V N 1.689 121.683 119.914 0.134 0.000 2.250 50 V HA -0.239 3.867 4.120 -0.022 0.000 0.250 50 V C 1.971 178.144 176.094 0.132 0.000 1.060 50 V CA 2.032 64.459 62.300 0.212 0.000 1.030 50 V CB -0.704 31.207 31.823 0.146 0.000 0.643 50 V HN 0.486 nan 8.190 nan 0.000 0.445 51 F N 1.199 121.157 119.950 0.014 0.000 2.025 51 F HA -0.252 4.262 4.527 -0.022 0.000 0.297 51 F C 2.474 178.248 175.800 -0.044 0.000 1.132 51 F CA 2.775 60.776 58.000 0.001 0.000 1.191 51 F CB -0.503 38.502 39.000 0.008 0.000 0.963 51 F HN 0.134 nan 8.300 nan 0.000 0.481 52 K N -0.443 120.028 120.400 0.119 0.000 2.059 52 K HA -0.304 4.002 4.320 -0.022 0.000 0.212 52 K C 2.001 178.319 176.600 -0.469 0.000 1.050 52 K CA 2.227 58.416 56.287 -0.163 0.000 0.927 52 K CB -0.525 31.849 32.500 -0.211 0.000 0.714 52 K HN 0.367 nan 8.250 nan 0.000 0.447 53 M N 1.286 120.618 119.600 -0.447 0.000 2.065 53 M HA -0.208 4.259 4.480 -0.022 0.000 0.259 53 M C 1.900 178.089 176.300 -0.185 0.000 1.069 53 M CA 1.750 56.803 55.300 -0.411 0.000 1.110 53 M CB -0.153 32.263 32.600 -0.307 0.000 1.328 53 M HN -0.022 nan 8.290 nan 0.000 0.405 54 Q N 0.072 119.789 119.800 -0.139 0.000 2.226 54 Q HA -0.073 4.253 4.340 -0.022 0.000 0.204 54 Q C 2.192 178.228 176.000 0.060 0.000 0.975 54 Q CA 1.270 57.042 55.803 -0.052 0.000 0.866 54 Q CB -0.591 28.056 28.738 -0.152 0.000 0.915 54 Q HN 0.562 nan 8.270 nan 0.000 0.440 55 I N -0.527 120.000 120.570 -0.072 0.000 2.233 55 I HA -0.245 3.912 4.170 -0.022 0.000 0.243 55 I C 2.188 178.345 176.117 0.067 0.000 1.093 55 I CA 0.943 62.233 61.300 -0.018 0.000 1.380 55 I CB -1.065 36.832 38.000 -0.170 0.000 1.067 55 I HN 0.186 nan 8.210 nan 0.000 0.413 56 Y N 1.440 121.695 120.300 -0.075 0.000 2.256 56 Y HA -0.257 4.279 4.550 -0.022 0.000 0.288 56 Y C 2.634 178.555 175.900 0.036 0.000 1.155 56 Y CA 1.720 59.831 58.100 0.018 0.000 1.203 56 Y CB -0.007 38.487 38.460 0.058 0.000 0.980 56 Y HN 0.012 nan 8.280 nan 0.000 0.530 57 M N -0.496 119.158 119.600 0.090 0.000 2.123 57 M HA -0.150 4.317 4.480 -0.022 0.000 0.263 57 M C 2.216 178.509 176.300 -0.010 0.000 1.069 57 M CA 1.334 56.652 55.300 0.030 0.000 1.133 57 M CB -1.019 31.601 32.600 0.033 0.000 1.356 57 M HN 0.371 nan 8.290 nan 0.000 0.415 58 L N -0.298 120.958 121.223 0.056 0.000 2.012 58 L HA -0.221 4.105 4.340 -0.022 0.000 0.210 58 L C 2.531 179.392 176.870 -0.014 0.000 1.073 58 L CA 1.507 56.379 54.840 0.054 0.000 0.748 58 L CB -1.438 40.682 42.059 0.102 0.000 0.891 58 L HN 0.317 nan 8.230 nan 0.000 0.431 59 T N 0.127 114.661 114.554 -0.033 0.000 2.653 59 T HA -0.282 4.054 4.350 -0.022 0.000 0.268 59 T C 1.982 176.598 174.700 -0.141 0.000 1.035 59 T CA 1.671 63.722 62.100 -0.081 0.000 1.154 59 T CB -0.376 68.427 68.868 -0.108 0.000 0.862 59 T HN 0.492 nan 8.240 nan 0.000 0.441 60 A N 1.274 123.942 122.820 -0.253 0.000 1.873 60 A HA -0.007 4.300 4.320 -0.022 0.000 0.215 60 A C 2.312 179.866 177.584 -0.050 0.000 1.186 60 A CA 1.709 53.616 52.037 -0.218 0.000 0.616 60 A CB -0.539 18.255 19.000 -0.343 0.000 0.823 60 A HN 0.312 nan 8.150 nan 0.000 0.442 61 R N 0.299 120.787 120.500 -0.020 0.000 2.120 61 R HA -0.043 4.284 4.340 -0.022 0.000 0.234 61 R C 2.138 178.454 176.300 0.026 0.000 1.123 61 R CA 1.863 57.988 56.100 0.043 0.000 0.975 61 R CB -0.373 29.958 30.300 0.051 0.000 0.866 61 R HN 0.499 nan 8.270 nan 0.000 0.446 62 S N -0.326 115.366 115.700 -0.013 0.000 2.425 62 S HA 0.009 4.465 4.470 -0.022 0.000 0.225 62 S C 1.601 176.191 174.600 -0.016 0.000 1.024 62 S CA 0.681 58.861 58.200 -0.033 0.000 0.951 62 S CB 0.001 63.163 63.200 -0.062 0.000 0.796 62 S HN 0.277 nan 8.310 nan 0.000 0.498 63 K N 1.511 121.909 120.400 -0.004 0.000 2.103 63 K HA -0.125 4.182 4.320 -0.022 0.000 0.204 63 K C 2.487 179.126 176.600 0.065 0.000 1.052 63 K CA 1.058 57.354 56.287 0.016 0.000 0.945 63 K CB -0.059 32.444 32.500 0.004 0.000 0.722 63 K HN 0.545 nan 8.250 nan 0.000 0.443 64 Q N 0.390 120.256 119.800 0.109 0.000 2.119 64 Q HA -0.148 4.179 4.340 -0.022 0.000 0.201 64 Q C 1.778 177.826 176.000 0.080 0.000 0.972 64 Q CA 1.302 57.240 55.803 0.224 0.000 0.847 64 Q CB -0.365 28.616 28.738 0.404 0.000 0.903 64 Q HN 0.266 nan 8.270 nan 0.000 0.433 65 L N 0.539 121.769 121.223 0.011 0.000 2.275 65 L HA -0.054 4.273 4.340 -0.022 0.000 0.215 65 L C 2.049 178.891 176.870 -0.045 0.000 1.119 65 L CA 0.880 55.688 54.840 -0.054 0.000 0.790 65 L CB -0.341 41.678 42.059 -0.067 0.000 0.919 65 L HN 0.194 nan 8.230 nan 0.000 0.443 66 K N 0.270 120.664 120.400 -0.010 0.000 2.643 66 K HA -0.008 4.299 4.320 -0.022 0.000 0.193 66 K C 0.268 176.883 176.600 0.025 0.000 1.027 66 K CA 0.357 56.644 56.287 0.000 0.000 1.033 66 K CB 0.106 32.610 32.500 0.007 0.000 0.827 66 K HN 0.464 nan 8.250 nan 0.000 0.500 72 E N 1.568 121.731 120.200 -0.062 0.000 2.072 72 E HA 0.026 4.363 4.350 -0.022 0.000 0.190 72 E C -0.221 176.284 176.600 -0.159 0.000 0.982 72 E CA 0.774 57.122 56.400 -0.086 0.000 0.803 72 E CB 0.234 29.888 29.700 -0.076 0.000 0.755 72 E HN 0.432 nan 8.360 nan 0.000 0.453 73 N N 0.753 119.280 118.700 -0.288 0.000 2.443 73 N HA 0.315 5.041 4.740 -0.022 0.000 0.269 73 N C -0.822 174.406 175.510 -0.470 0.000 0.985 73 N CA -0.080 52.588 53.050 -0.637 0.000 0.921 73 N CB 1.593 39.261 38.487 -1.364 0.000 1.195 73 N HN -0.026 nan 8.380 nan 0.000 0.492 74 I N 2.066 122.496 120.570 -0.234 0.000 2.865 74 I HA 0.495 4.652 4.170 -0.022 0.000 0.302 74 I C -0.407 175.743 176.117 0.054 0.000 1.140 74 I CA -0.587 60.661 61.300 -0.087 0.000 1.021 74 I CB 2.371 40.240 38.000 -0.218 0.000 1.233 74 I HN 0.268 nan 8.210 nan 0.000 0.427 75 I N 3.947 124.528 120.570 0.019 0.000 2.418 75 I HA 0.341 4.497 4.170 -0.022 0.000 0.287 75 I C -1.088 174.992 176.117 -0.061 0.000 1.008 75 I CA -0.401 60.947 61.300 0.079 0.000 1.104 75 I CB 1.694 39.775 38.000 0.136 0.000 1.264 75 I HN 0.248 nan 8.210 nan 0.000 0.438 76 F N 3.987 124.027 119.950 0.150 0.000 2.361 76 F HA 0.212 4.728 4.527 -0.018 0.000 0.364 76 F C 0.550 176.396 175.800 0.077 0.000 1.120 76 F CA -0.607 57.470 58.000 0.128 0.000 1.102 76 F CB 0.707 39.727 39.000 0.034 0.000 1.183 76 F HN 0.390 nan 8.300 nan 0.000 0.476 77 D N 5.213 125.755 120.400 0.236 0.000 2.435 77 D HA 0.272 4.899 4.640 -0.022 0.000 0.230 77 D C 0.091 176.492 176.300 0.170 0.000 1.215 77 D CA 0.088 54.184 54.000 0.161 0.000 0.947 77 D CB 0.026 40.888 40.800 0.103 0.000 1.048 77 D HN 0.574 nan 8.370 nan 0.000 0.512 78 R N 1.230 121.822 120.500 0.153 0.000 0.930 78 R HA -0.127 4.200 4.340 -0.022 0.000 0.432 78 R C -1.148 175.229 176.300 0.129 0.000 1.364 78 R CA 0.829 57.008 56.100 0.131 0.000 1.105 78 R CB -1.546 28.827 30.300 0.122 0.000 3.282 78 R HN 0.508 nan 8.270 nan 0.000 0.518 79 T N 1.047 115.642 114.554 0.068 0.000 2.883 79 T HA 0.549 4.886 4.350 -0.022 0.000 0.284 79 T C 0.690 175.431 174.700 0.068 0.000 1.041 79 T CA -0.520 61.594 62.100 0.024 0.000 1.007 79 T CB 1.068 69.885 68.868 -0.084 0.000 1.220 79 T HN 0.520 nan 8.240 nan 0.000 0.552 80 L N 0.219 121.493 121.223 0.086 0.000 2.456 80 L HA 0.261 4.587 4.340 -0.022 0.000 0.224 80 L C 2.032 179.013 176.870 0.185 0.000 1.148 80 L CA 1.123 56.044 54.840 0.134 0.000 0.825 80 L CB -1.015 41.111 42.059 0.112 0.000 0.937 80 L HN 0.683 nan 8.230 nan 0.000 0.450 81 L N -1.341 119.956 121.223 0.122 0.000 2.141 81 L HA -0.147 4.180 4.340 -0.022 0.000 0.209 81 L C 2.068 178.814 176.870 -0.206 0.000 1.094 81 L CA 1.123 56.001 54.840 0.063 0.000 0.763 81 L CB -0.438 41.624 42.059 0.004 0.000 0.908 81 L HN 0.331 nan 8.230 nan 0.000 0.437 82 E N -0.390 119.718 120.200 -0.154 0.000 2.318 82 E HA -0.111 4.225 4.350 -0.022 0.000 0.193 82 E C 1.458 178.050 176.600 -0.013 0.000 0.998 82 E CA 0.148 56.393 56.400 -0.260 0.000 0.859 82 E CB 0.174 29.824 29.700 -0.083 0.000 0.812 82 E HN 0.395 nan 8.360 nan 0.000 0.492 83 D N 1.094 121.530 120.400 0.060 0.000 2.092 83 D HA -0.125 4.501 4.640 -0.022 0.000 0.193 83 D C -0.847 175.533 176.300 0.133 0.000 0.994 83 D CA 1.216 55.298 54.000 0.137 0.000 0.828 83 D CB -1.483 39.392 40.800 0.126 0.000 0.963 83 D HN 0.175 nan 8.370 nan 0.000 0.450 84 P HA -0.062 nan 4.420 nan 0.000 0.221 84 P C 1.667 178.955 177.300 -0.019 0.000 1.145 84 P CA 0.662 63.743 63.100 -0.032 0.000 0.795 84 P CB -0.071 31.443 31.700 -0.311 0.000 0.775 85 I N -2.212 118.293 120.570 -0.109 0.000 2.208 85 I HA -0.263 3.894 4.170 -0.022 0.000 0.245 85 I C 1.961 177.973 176.117 -0.175 0.000 1.097 85 I CA 1.560 62.723 61.300 -0.229 0.000 1.363 85 I CB -0.674 36.955 38.000 -0.617 0.000 1.051 85 I HN -0.112 nan 8.210 nan 0.000 0.413 86 F N -0.118 119.771 119.950 -0.102 0.000 2.171 86 F HA -0.254 4.259 4.527 -0.023 0.000 0.300 86 F C 2.509 178.288 175.800 -0.035 0.000 1.090 86 F CA 1.439 59.428 58.000 -0.019 0.000 1.293 86 F CB -0.501 38.535 39.000 0.058 0.000 1.013 86 F HN 0.059 nan 8.300 nan 0.000 0.486 87 M N 0.555 120.182 119.600 0.046 0.000 2.175 87 M HA -0.152 4.315 4.480 -0.022 0.000 0.264 87 M C 2.105 178.472 176.300 0.111 0.000 1.063 87 M CA 1.661 56.917 55.300 -0.075 0.000 1.119 87 M CB -0.526 31.703 32.600 -0.619 0.000 1.377 87 M HN 0.020 nan 8.290 nan 0.000 0.415 88 K N -0.876 119.601 120.400 0.129 0.000 2.097 88 K HA -0.096 4.211 4.320 -0.022 0.000 0.205 88 K C 1.640 178.241 176.600 0.001 0.000 1.050 88 K CA 1.431 57.763 56.287 0.075 0.000 0.938 88 K CB -0.112 32.451 32.500 0.106 0.000 0.718 88 K HN 0.248 nan 8.250 nan 0.000 0.442 89 V N 2.402 122.286 119.914 -0.050 0.000 2.255 89 V HA -0.301 3.806 4.120 -0.022 0.000 0.247 89 V C 1.994 178.051 176.094 -0.061 0.000 1.051 89 V CA 2.020 64.249 62.300 -0.119 0.000 1.018 89 V CB -0.585 31.079 31.823 -0.265 0.000 0.641 89 V HN 0.447 nan 8.190 nan 0.000 0.445 90 N N -1.097 117.618 118.700 0.024 0.000 2.309 90 N HA -0.174 4.552 4.740 -0.022 0.000 0.182 90 N C 1.767 177.298 175.510 0.035 0.000 1.018 90 N CA 1.529 54.618 53.050 0.066 0.000 0.876 90 N CB -0.217 38.348 38.487 0.129 0.000 0.972 90 N HN 0.698 nan 8.380 nan 0.000 0.434 91 Y N 2.302 122.521 120.300 -0.135 0.000 2.184 91 Y HA -0.104 4.433 4.550 -0.022 0.000 0.290 91 Y C 1.655 177.435 175.900 -0.199 0.000 1.129 91 Y CA 1.410 59.368 58.100 -0.237 0.000 1.144 91 Y CB -0.299 37.783 38.460 -0.631 0.000 0.995 91 Y HN -0.088 nan 8.280 nan 0.000 0.513 92 D N 0.470 120.674 120.400 -0.326 0.000 2.218 92 D HA -0.145 4.481 4.640 -0.022 0.000 0.204 92 D C 1.796 177.940 176.300 -0.260 0.000 0.976 92 D CA 1.340 55.133 54.000 -0.345 0.000 0.853 92 D CB -0.259 40.442 40.800 -0.164 0.000 0.939 92 D HN 0.416 nan 8.370 nan 0.000 0.481 93 L N 0.518 121.634 121.223 -0.178 0.000 2.591 93 L HA 0.053 4.380 4.340 -0.022 0.000 0.228 93 L C 0.045 176.843 176.870 -0.121 0.000 1.133 93 L CA -0.013 54.755 54.840 -0.120 0.000 0.880 93 L CB -0.257 41.767 42.059 -0.058 0.000 1.033 93 L HN -0.047 nan 8.230 nan 0.000 0.450 94 N N 0.488 119.080 118.700 -0.180 0.000 2.735 94 N HA -0.257 4.470 4.740 -0.022 0.000 0.248 94 N C 0.210 175.684 175.510 -0.061 0.000 1.083 94 N CA 1.074 54.041 53.050 -0.137 0.000 0.703 94 N CB -1.755 36.660 38.487 -0.121 0.000 1.005 94 N HN 0.570 nan 8.380 nan 0.000 0.550 95 N N -0.589 118.092 118.700 -0.031 0.000 2.236 95 N HA 0.170 4.896 4.740 -0.022 0.000 0.196 95 N C -0.531 175.006 175.510 0.045 0.000 1.114 95 N CA 0.116 53.166 53.050 0.001 0.000 0.859 95 N CB 0.939 39.430 38.487 0.006 0.000 0.982 95 N HN -0.044 nan 8.380 nan 0.000 0.493 96 V N 1.822 121.785 119.914 0.081 0.000 2.697 96 V HA 0.048 4.154 4.120 -0.022 0.000 0.300 96 V C -1.107 175.097 176.094 0.183 0.000 1.115 96 V CA -1.082 61.307 62.300 0.149 0.000 0.912 96 V CB 1.881 33.840 31.823 0.227 0.000 1.024 96 V HN 0.147 nan 8.190 nan 0.000 0.431 97 D N 3.627 124.114 120.400 0.144 0.000 2.369 97 D HA 0.072 4.699 4.640 -0.022 0.000 0.241 97 D C 1.048 177.508 176.300 0.267 0.000 1.271 97 D CA -0.243 53.849 54.000 0.154 0.000 0.942 97 D CB 0.798 41.647 40.800 0.082 0.000 1.129 97 D HN 0.402 nan 8.370 nan 0.000 0.476 98 Q N -0.278 119.686 119.800 0.273 0.000 2.045 98 Q HA -0.157 4.170 4.340 -0.022 0.000 0.206 98 Q C 2.075 178.205 176.000 0.217 0.000 0.991 98 Q CA 2.300 58.285 55.803 0.304 0.000 0.851 98 Q CB -0.696 28.184 28.738 0.236 0.000 0.911 98 Q HN 0.671 nan 8.270 nan 0.000 0.418 99 T N 1.786 116.426 114.554 0.144 0.000 2.570 99 T HA -0.187 4.150 4.350 -0.022 0.000 0.266 99 T C 1.307 176.078 174.700 0.118 0.000 1.071 99 T CA 1.833 63.991 62.100 0.098 0.000 1.172 99 T CB -0.488 68.407 68.868 0.045 0.000 0.864 99 T HN 0.282 nan 8.240 nan 0.000 0.421 100 D N -0.249 120.219 120.400 0.112 0.000 2.221 100 D HA -0.077 4.550 4.640 -0.022 0.000 0.204 100 D C 1.615 178.143 176.300 0.380 0.000 0.982 100 D CA 0.793 54.885 54.000 0.153 0.000 0.857 100 D CB -0.364 40.470 40.800 0.057 0.000 0.934 100 D HN 0.480 nan 8.370 nan 0.000 0.475 101 Y N 1.396 121.796 120.300 0.167 0.000 2.243 101 Y HA -0.016 4.519 4.550 -0.025 0.000 0.293 101 Y C 1.822 177.785 175.900 0.105 0.000 1.124 101 Y CA 1.203 59.353 58.100 0.084 0.000 1.159 101 Y CB -0.268 38.091 38.460 -0.169 0.000 1.008 101 Y HN -0.059 nan 8.280 nan 0.000 0.527 102 N N -0.989 117.752 118.700 0.068 0.000 2.166 102 N HA -0.178 4.548 4.740 -0.022 0.000 0.186 102 N C 1.548 177.089 175.510 0.052 0.000 1.019 102 N CA 1.696 54.750 53.050 0.007 0.000 0.856 102 N CB -0.110 38.417 38.487 0.067 0.000 0.993 102 N HN 0.338 nan 8.380 nan 0.000 0.426 103 T N 0.295 114.933 114.554 0.140 0.000 2.708 103 T HA -0.181 4.155 4.350 -0.022 0.000 0.266 103 T C 1.639 176.483 174.700 0.241 0.000 1.037 103 T CA 1.057 63.269 62.100 0.186 0.000 1.146 103 T CB -0.436 68.566 68.868 0.223 0.000 0.865 103 T HN 0.337 nan 8.240 nan 0.000 0.435 104 Y N 1.526 121.902 120.300 0.126 0.000 2.114 104 Y HA -0.133 4.402 4.550 -0.024 0.000 0.284 104 Y C 2.133 178.104 175.900 0.118 0.000 1.143 104 Y CA 1.166 59.335 58.100 0.114 0.000 1.135 104 Y CB -0.290 38.151 38.460 -0.032 0.000 0.980 104 Y HN 0.043 nan 8.280 nan 0.000 0.499 105 I N 0.700 121.313 120.570 0.072 0.000 2.127 105 I HA -0.303 3.854 4.170 -0.022 0.000 0.241 105 I C 2.245 178.382 176.117 0.033 0.000 1.075 105 I CA 1.957 63.239 61.300 -0.030 0.000 1.334 105 I CB -1.568 36.283 38.000 -0.248 0.000 1.040 105 I HN 0.355 nan 8.210 nan 0.000 0.405 106 D N 0.863 121.289 120.400 0.042 0.000 2.137 106 D HA -0.300 4.327 4.640 -0.022 0.000 0.189 106 D C 2.217 178.567 176.300 0.083 0.000 0.998 106 D CA 1.523 55.560 54.000 0.063 0.000 0.839 106 D CB -0.458 40.389 40.800 0.077 0.000 0.962 106 D HN 0.203 nan 8.370 nan 0.000 0.446 107 F N 0.490 120.409 119.950 -0.052 0.000 2.024 107 F HA -0.331 4.183 4.527 -0.021 0.000 0.296 107 F C 2.329 178.050 175.800 -0.132 0.000 1.137 107 F CA 2.317 60.264 58.000 -0.088 0.000 1.200 107 F CB -1.473 37.470 39.000 -0.095 0.000 0.954 107 F HN 0.153 nan 8.300 nan 0.000 0.497 108 Y N 1.859 121.863 120.300 -0.493 0.000 2.133 108 Y HA -0.387 4.146 4.550 -0.028 0.000 0.279 108 Y C 2.204 177.878 175.900 -0.376 0.000 1.209 108 Y CA 2.557 60.304 58.100 -0.589 0.000 1.152 108 Y CB -0.797 37.355 38.460 -0.513 0.000 0.961 108 Y HN 0.277 nan 8.280 nan 0.000 0.512 109 N N -0.532 118.022 118.700 -0.243 0.000 2.336 109 N HA -0.083 4.643 4.740 -0.022 0.000 0.177 109 N C 0.798 176.169 175.510 -0.232 0.000 1.018 109 N CA 1.213 54.114 53.050 -0.248 0.000 0.878 109 N CB -0.378 38.070 38.487 -0.064 0.000 0.997 109 N HN 0.466 nan 8.380 nan 0.000 0.433 110 N N 0.103 118.694 118.700 -0.181 0.000 2.254 110 N HA 0.108 4.834 4.740 -0.022 0.000 0.190 110 N C 1.249 176.665 175.510 -0.155 0.000 1.107 110 N CA 0.157 53.129 53.050 -0.130 0.000 0.869 110 N CB 1.062 39.516 38.487 -0.056 0.000 0.983 110 N HN 0.051 nan 8.380 nan 0.000 0.487 111 V N -0.492 119.257 119.914 -0.275 0.000 2.950 111 V HA 0.087 4.193 4.120 -0.022 0.000 0.231 111 V C 2.151 177.995 176.094 -0.415 0.000 1.205 111 V CA 0.334 62.447 62.300 -0.312 0.000 1.239 111 V CB -0.172 31.440 31.823 -0.350 0.000 1.050 111 V HN -0.134 nan 8.190 nan 0.000 0.498 112 V N 0.762 120.293 119.914 -0.638 0.000 2.239 112 V HA -0.069 4.037 4.120 -0.022 0.000 0.242 112 V C 1.488 177.316 176.094 -0.444 0.000 1.038 112 V CA 1.103 63.065 62.300 -0.564 0.000 1.002 112 V CB -0.547 30.875 31.823 -0.669 0.000 0.641 112 V HN 0.309 nan 8.190 nan 0.000 0.449 124 S N 0.892 116.212 115.700 -0.633 0.000 2.475 124 S HA 0.541 4.997 4.470 -0.022 0.000 0.249 124 S C -0.384 173.996 174.600 -0.367 0.000 1.298 124 S CA -0.418 57.537 58.200 -0.409 0.000 1.125 124 S CB -0.335 62.742 63.200 -0.205 0.000 1.054 124 S HN 0.230 nan 8.310 nan 0.000 0.484 125 F N 2.160 122.118 119.950 0.013 0.000 2.443 125 F HA 0.258 4.770 4.527 -0.026 0.000 0.353 125 F C 1.481 177.309 175.800 0.048 0.000 1.101 125 F CA -0.650 57.373 58.000 0.038 0.000 1.226 125 F CB 0.619 39.634 39.000 0.024 0.000 1.140 125 F HN 0.386 nan 8.300 nan 0.000 0.557 126 D N 1.768 122.320 120.400 0.254 0.000 2.224 126 D HA 0.021 4.648 4.640 -0.022 0.000 0.205 126 D C 0.153 176.547 176.300 0.158 0.000 0.965 126 D CA 1.367 55.464 54.000 0.162 0.000 0.852 126 D CB 0.362 41.245 40.800 0.139 0.000 0.947 126 D HN 0.390 nan 8.370 nan 0.000 0.494 127 I N -0.443 120.244 120.570 0.195 0.000 2.787 127 I HA 0.164 4.320 4.170 -0.022 0.000 0.294 127 I C -1.842 174.337 176.117 0.103 0.000 1.365 127 I CA -0.697 60.691 61.300 0.148 0.000 1.029 127 I CB 2.298 40.378 38.000 0.134 0.000 1.313 127 I HN -0.451 nan 8.210 nan 0.000 0.431 128 V N 7.912 127.845 119.914 0.032 0.000 2.349 128 V HA 0.435 4.542 4.120 -0.022 0.000 0.284 128 V C -0.021 176.161 176.094 0.148 0.000 1.014 128 V CA -0.397 61.850 62.300 -0.087 0.000 0.826 128 V CB 1.299 32.797 31.823 -0.542 0.000 1.009 128 V HN 0.431 nan 8.190 nan 0.000 0.431 129 I N 5.533 126.240 120.570 0.229 0.000 2.301 129 I HA 0.224 4.381 4.170 -0.022 0.000 0.292 129 I C -0.553 175.802 176.117 0.396 0.000 1.046 129 I CA -0.499 60.993 61.300 0.321 0.000 1.282 129 I CB 0.514 38.684 38.000 0.284 0.000 1.409 129 I HN 0.564 nan 8.210 nan 0.000 0.484 130 Y N 8.185 128.618 120.300 0.221 0.000 2.535 130 Y HA 0.317 4.855 4.550 -0.019 0.000 0.349 130 Y C -0.141 175.802 175.900 0.071 0.000 0.992 130 Y CA -1.329 56.943 58.100 0.285 0.000 1.248 130 Y CB 0.383 38.913 38.460 0.117 0.000 1.124 130 Y HN 0.382 nan 8.280 nan 0.000 0.520 131 L N 7.890 129.226 121.223 0.190 0.000 2.451 131 L HA 0.215 4.542 4.340 -0.022 0.000 0.272 131 L C 0.699 177.371 176.870 -0.330 0.000 1.258 131 L CA 0.073 54.855 54.840 -0.097 0.000 1.132 131 L CB -0.308 41.735 42.059 -0.026 0.000 1.361 131 L HN 0.480 nan 8.230 nan 0.000 0.438 132 R N 2.106 122.185 120.500 -0.702 0.000 2.401 132 R HA 0.464 4.790 4.340 -0.022 0.000 0.299 132 R C -0.902 175.177 176.300 -0.367 0.000 1.064 132 R CA 0.007 55.631 56.100 -0.794 0.000 1.000 132 R CB 1.016 30.781 30.300 -0.891 0.000 0.973 132 R HN 0.329 nan 8.270 nan 0.000 0.438 133 V N 3.818 123.585 119.914 -0.245 0.000 3.000 133 V HA 0.304 4.411 4.120 -0.022 0.000 0.300 133 V C -0.858 175.177 176.094 -0.098 0.000 1.251 133 V CA -0.543 61.665 62.300 -0.154 0.000 0.972 133 V CB 2.553 34.291 31.823 -0.142 0.000 1.065 133 V HN 1.044 nan 8.190 nan 0.000 0.431 134 S N 3.146 118.800 115.700 -0.077 0.000 2.593 134 S HA 0.219 4.676 4.470 -0.022 0.000 0.269 134 S C 1.098 175.675 174.600 -0.039 0.000 1.334 134 S CA 0.358 58.531 58.200 -0.045 0.000 1.015 134 S CB 1.274 64.450 63.200 -0.039 0.000 0.912 134 S HN 0.934 nan 8.310 nan 0.000 0.541 135 T N 1.572 116.120 114.554 -0.010 0.000 2.821 135 T HA -0.080 4.257 4.350 -0.022 0.000 0.267 135 T C 1.629 176.320 174.700 -0.015 0.000 1.046 135 T CA 1.264 63.367 62.100 0.005 0.000 1.139 135 T CB -0.320 68.581 68.868 0.054 0.000 0.871 135 T HN 0.629 nan 8.240 nan 0.000 0.454 136 K N 0.993 121.385 120.400 -0.014 0.000 2.001 136 K HA -0.141 4.165 4.320 -0.022 0.000 0.214 136 K C 2.653 179.224 176.600 -0.049 0.000 1.050 136 K CA 1.888 58.161 56.287 -0.022 0.000 0.934 136 K CB -0.724 31.765 32.500 -0.018 0.000 0.718 136 K HN 0.303 nan 8.250 nan 0.000 0.443 137 T N 1.296 115.817 114.554 -0.056 0.000 2.607 137 T HA -0.227 4.110 4.350 -0.022 0.000 0.267 137 T C 2.053 176.694 174.700 -0.098 0.000 1.049 137 T CA 1.642 63.700 62.100 -0.071 0.000 1.162 137 T CB -0.511 68.314 68.868 -0.071 0.000 0.863 137 T HN 0.389 nan 8.240 nan 0.000 0.424 138 A N 1.351 124.102 122.820 -0.114 0.000 1.884 138 A HA -0.144 4.163 4.320 -0.022 0.000 0.219 138 A C 2.340 179.782 177.584 -0.236 0.000 1.197 138 A CA 1.832 53.768 52.037 -0.168 0.000 0.637 138 A CB -1.054 17.847 19.000 -0.166 0.000 0.827 138 A HN 0.560 nan 8.150 nan 0.000 0.450 139 I N 0.697 121.140 120.570 -0.211 0.000 2.151 139 I HA -0.314 3.843 4.170 -0.022 0.000 0.243 139 I C 2.868 178.885 176.117 -0.166 0.000 1.080 139 I CA 1.872 63.034 61.300 -0.230 0.000 1.339 139 I CB -0.364 37.581 38.000 -0.092 0.000 1.039 139 I HN 0.539 nan 8.210 nan 0.000 0.409 140 S N 0.547 116.180 115.700 -0.112 0.000 2.406 140 S HA -0.090 4.367 4.470 -0.022 0.000 0.228 140 S C 2.076 176.620 174.600 -0.093 0.000 1.020 140 S CA 0.464 58.614 58.200 -0.084 0.000 0.965 140 S CB -0.390 62.774 63.200 -0.059 0.000 0.798 140 S HN 0.376 nan 8.310 nan 0.000 0.488 141 R N 0.546 120.978 120.500 -0.112 0.000 2.115 141 R HA 0.213 4.539 4.340 -0.022 0.000 0.230 141 R C 2.118 178.342 176.300 -0.126 0.000 1.111 141 R CA 1.323 57.358 56.100 -0.108 0.000 0.976 141 R CB -0.446 29.789 30.300 -0.109 0.000 0.870 141 R HN 0.467 nan 8.270 nan 0.000 0.445 142 I N 0.572 121.030 120.570 -0.188 0.000 2.286 142 I HA -0.255 3.901 4.170 -0.022 0.000 0.245 142 I C 2.468 178.510 176.117 -0.125 0.000 1.104 142 I CA 1.142 62.318 61.300 -0.206 0.000 1.397 142 I CB -0.155 37.606 38.000 -0.397 0.000 1.072 142 I HN 0.084 nan 8.210 nan 0.000 0.417 143 K N 1.437 121.768 120.400 -0.115 0.000 2.103 143 K HA -0.248 4.059 4.320 -0.022 0.000 0.207 143 K C 2.082 178.654 176.600 -0.046 0.000 1.048 143 K CA 1.861 58.108 56.287 -0.066 0.000 0.930 143 K CB 0.044 32.509 32.500 -0.057 0.000 0.716 143 K HN 0.309 nan 8.250 nan 0.000 0.444 144 K N -1.119 119.251 120.400 -0.051 0.000 2.334 144 K HA 0.036 4.343 4.320 -0.022 0.000 0.195 144 K C 1.755 178.336 176.600 -0.031 0.000 1.045 144 K CA 0.397 56.663 56.287 -0.036 0.000 1.004 144 K CB 0.443 32.922 32.500 -0.035 0.000 0.837 144 K HN -0.117 nan 8.250 nan 0.000 0.510 145 R N -0.336 120.140 120.500 -0.040 0.000 2.544 145 R HA 0.195 4.522 4.340 -0.022 0.000 0.303 145 R C 1.077 177.362 176.300 -0.025 0.000 0.939 145 R CA 0.238 56.319 56.100 -0.032 0.000 1.102 145 R CB 0.929 31.205 30.300 -0.040 0.000 1.440 145 R HN 0.300 nan 8.270 nan 0.000 0.532 146 G N 1.312 110.095 108.800 -0.028 0.000 2.948 146 G HA2 0.080 4.026 3.960 -0.022 0.000 0.174 146 G HA3 0.080 4.026 3.960 -0.022 0.000 0.174 146 G C -0.095 174.833 174.900 0.046 0.000 1.839 146 G CA 0.125 45.226 45.100 0.002 0.000 0.908 146 G HN 0.176 nan 8.290 nan 0.000 0.419 147 R N -1.725 118.826 120.500 0.085 0.000 2.752 147 R HA 0.251 4.577 4.340 -0.022 0.000 0.277 147 R C 0.972 177.340 176.300 0.113 0.000 1.024 147 R CA 0.212 56.383 56.100 0.119 0.000 0.866 147 R CB 0.406 30.827 30.300 0.201 0.000 1.278 147 R HN 0.567 nan 8.270 nan 0.000 0.473 148 S N 0.061 115.824 115.700 0.106 0.000 2.383 148 S HA -0.190 4.266 4.470 -0.022 0.000 0.229 148 S C 1.217 175.854 174.600 0.061 0.000 1.030 148 S CA 1.713 59.955 58.200 0.070 0.000 1.002 148 S CB -0.251 62.985 63.200 0.060 0.000 0.829 148 S HN 0.646 nan 8.310 nan 0.000 0.467 149 E N 1.587 121.850 120.200 0.105 0.000 2.077 149 E HA -0.095 4.242 4.350 -0.022 0.000 0.193 149 E C 2.071 178.619 176.600 -0.086 0.000 0.989 149 E CA 1.539 57.958 56.400 0.032 0.000 0.800 149 E CB -0.263 29.397 29.700 -0.067 0.000 0.746 149 E HN 0.740 nan 8.360 nan 0.000 0.452 150 E N -0.073 120.110 120.200 -0.028 0.000 2.427 150 E HA -0.047 4.289 4.350 -0.022 0.000 0.196 150 E C 1.540 178.125 176.600 -0.024 0.000 1.028 150 E CA 0.226 56.546 56.400 -0.132 0.000 0.864 150 E CB 0.092 29.851 29.700 0.099 0.000 0.813 150 E HN 0.281 nan 8.360 nan 0.000 0.514 151 L N 0.170 121.381 121.223 -0.019 0.000 2.341 151 L HA -0.044 4.283 4.340 -0.022 0.000 0.214 151 L C 2.047 178.911 176.870 -0.009 0.000 1.115 151 L CA 0.337 55.185 54.840 0.013 0.000 0.820 151 L CB -0.168 41.897 42.059 0.009 0.000 0.944 151 L HN 0.181 nan 8.230 nan 0.000 0.452 152 L N 0.314 121.495 121.223 -0.070 0.000 2.027 152 L HA -0.084 4.242 4.340 -0.022 0.000 0.206 152 L C 1.157 177.969 176.870 -0.097 0.000 1.074 152 L CA 0.645 55.443 54.840 -0.070 0.000 0.745 152 L CB -0.332 41.693 42.059 -0.057 0.000 0.898 152 L HN 0.227 nan 8.230 nan 0.000 0.433 153 I N -1.190 119.263 120.570 -0.194 0.000 2.720 153 I HA 0.391 4.548 4.170 -0.022 0.000 0.287 153 I C 0.995 177.017 176.117 -0.159 0.000 1.090 153 I CA -0.363 60.794 61.300 -0.239 0.000 1.384 153 I CB -0.114 37.601 38.000 -0.475 0.000 1.420 153 I HN -0.093 nan 8.210 nan 0.000 0.575 154 G N 2.982 111.700 108.800 -0.137 0.000 2.732 154 G HA2 0.096 4.043 3.960 -0.022 0.000 0.244 154 G HA3 0.096 4.043 3.960 -0.022 0.000 0.244 154 G C 0.336 175.200 174.900 -0.060 0.000 1.226 154 G CA -0.381 44.681 45.100 -0.063 0.000 0.860 154 G HN 0.884 nan 8.290 nan 0.000 0.583 155 E N -0.188 120.044 120.200 0.053 0.000 2.285 155 E HA -0.073 4.264 4.350 -0.022 0.000 0.194 155 E C 2.274 178.929 176.600 0.092 0.000 0.997 155 E CA 0.970 57.474 56.400 0.173 0.000 0.845 155 E CB 0.140 29.963 29.700 0.205 0.000 0.782 155 E HN 0.847 nan 8.360 nan 0.000 0.491 156 E N 0.535 120.749 120.200 0.025 0.000 2.130 156 E HA -0.299 4.037 4.350 -0.022 0.000 0.196 156 E C 1.830 178.417 176.600 -0.021 0.000 0.998 156 E CA 1.255 57.660 56.400 0.008 0.000 0.806 156 E CB -0.664 29.031 29.700 -0.009 0.000 0.738 156 E HN 0.379 nan 8.360 nan 0.000 0.459 157 Y N 0.467 120.622 120.300 -0.241 0.000 2.151 157 Y HA -0.250 4.288 4.550 -0.021 0.000 0.284 157 Y C 1.612 177.345 175.900 -0.278 0.000 1.166 157 Y CA 2.057 59.943 58.100 -0.357 0.000 1.163 157 Y CB -0.327 37.770 38.460 -0.604 0.000 0.974 157 Y HN 0.101 nan 8.280 nan 0.000 0.511 158 W N 0.405 121.776 121.300 0.119 0.000 2.436 158 W HA -0.056 4.590 4.660 -0.024 0.000 0.284 158 W C 2.250 178.743 176.519 -0.044 0.000 1.225 158 W CA 0.875 58.237 57.345 0.029 0.000 1.271 158 W CB -0.196 29.309 29.460 0.076 0.000 1.114 158 W HN 0.068 nan 8.180 nan 0.000 0.559 159 E N -0.159 120.135 120.200 0.157 0.000 2.107 159 E HA -0.139 4.197 4.350 -0.022 0.000 0.191 159 E C 2.009 178.616 176.600 0.012 0.000 0.982 159 E CA 1.783 58.229 56.400 0.077 0.000 0.809 159 E CB -0.250 29.484 29.700 0.057 0.000 0.756 159 E HN 0.154 nan 8.360 nan 0.000 0.459 160 T N 1.458 115.978 114.554 -0.057 0.000 2.812 160 T HA -0.103 4.234 4.350 -0.022 0.000 0.264 160 T C 1.835 176.459 174.700 -0.126 0.000 1.042 160 T CA 0.519 62.560 62.100 -0.098 0.000 1.140 160 T CB -0.213 68.568 68.868 -0.145 0.000 0.870 160 T HN 0.022 nan 8.240 nan 0.000 0.445 161 L N 2.338 123.434 121.223 -0.212 0.000 1.990 161 L HA -0.129 4.198 4.340 -0.022 0.000 0.213 161 L C 2.114 178.991 176.870 0.010 0.000 1.072 161 L CA 1.864 56.584 54.840 -0.201 0.000 0.755 161 L CB -0.937 40.970 42.059 -0.253 0.000 0.889 161 L HN 0.124 nan 8.230 nan 0.000 0.432 162 N N -0.307 118.428 118.700 0.059 0.000 2.084 162 N HA -0.218 4.508 4.740 -0.022 0.000 0.190 162 N C 1.888 177.472 175.510 0.124 0.000 1.030 162 N CA 1.723 54.834 53.050 0.103 0.000 0.849 162 N CB -0.135 38.395 38.487 0.072 0.000 1.012 162 N HN 0.327 nan 8.380 nan 0.000 0.423 163 K N -0.007 120.435 120.400 0.070 0.000 2.089 163 K HA -0.111 4.196 4.320 -0.022 0.000 0.210 163 K C 1.599 178.242 176.600 0.073 0.000 1.048 163 K CA 1.262 57.588 56.287 0.065 0.000 0.926 163 K CB -0.134 32.383 32.500 0.028 0.000 0.714 163 K HN 0.298 nan 8.250 nan 0.000 0.448 164 N N -0.307 118.412 118.700 0.031 0.000 2.309 164 N HA -0.128 4.599 4.740 -0.022 0.000 0.182 164 N C 1.663 177.184 175.510 0.017 0.000 1.018 164 N CA 1.045 54.096 53.050 0.001 0.000 0.876 164 N CB -0.081 38.352 38.487 -0.090 0.000 0.972 164 N HN 0.250 nan 8.380 nan 0.000 0.434 165 Y N 1.472 121.760 120.300 -0.020 0.000 2.200 165 Y HA -0.182 4.356 4.550 -0.020 0.000 0.290 165 Y C 2.545 178.528 175.900 0.139 0.000 1.137 165 Y CA 1.323 59.422 58.100 -0.002 0.000 1.163 165 Y CB -0.017 38.392 38.460 -0.085 0.000 0.988 165 Y HN 0.008 nan 8.280 nan 0.000 0.518 166 E N 0.551 120.945 120.200 0.323 0.000 2.031 166 E HA -0.233 4.103 4.350 -0.022 0.000 0.193 166 E C 2.018 178.756 176.600 0.231 0.000 0.994 166 E CA 1.588 58.179 56.400 0.318 0.000 0.800 166 E CB -0.246 29.602 29.700 0.247 0.000 0.752 166 E HN 0.335 nan 8.360 nan 0.000 0.447 167 E N -0.623 119.670 120.200 0.154 0.000 2.108 167 E HA -0.232 4.105 4.350 -0.022 0.000 0.203 167 E C 1.892 178.544 176.600 0.086 0.000 1.022 167 E CA 1.728 58.185 56.400 0.094 0.000 0.823 167 E CB -0.569 29.179 29.700 0.080 0.000 0.744 167 E HN 0.384 nan 8.360 nan 0.000 0.456 168 F N -0.688 119.263 119.950 0.001 0.000 2.146 168 F HA -0.192 4.333 4.527 -0.003 0.000 0.298 168 F C 2.163 177.940 175.800 -0.038 0.000 1.096 168 F CA 1.675 59.677 58.000 0.003 0.000 1.275 168 F CB -0.470 38.525 39.000 -0.007 0.000 1.008 168 F HN 0.189 nan 8.300 nan 0.000 0.480 169 Y N 1.427 121.725 120.300 -0.003 0.000 2.128 169 Y HA -0.229 4.315 4.550 -0.010 0.000 0.284 169 Y C 2.260 177.909 175.900 -0.418 0.000 1.154 169 Y CA 2.076 59.888 58.100 -0.480 0.000 1.149 169 Y CB -0.667 37.471 38.460 -0.536 0.000 0.976 169 Y HN -0.023 nan 8.280 nan 0.000 0.505 170 K N -0.177 119.980 120.400 -0.405 0.000 2.148 170 K HA -0.180 4.126 4.320 -0.022 0.000 0.204 170 K C 2.082 178.454 176.600 -0.380 0.000 1.050 170 K CA 1.654 57.674 56.287 -0.444 0.000 0.942 170 K CB -0.127 32.283 32.500 -0.150 0.000 0.724 170 K HN 0.542 nan 8.250 nan 0.000 0.446 171 Q N -0.024 119.597 119.800 -0.298 0.000 2.187 171 Q HA 0.002 4.329 4.340 -0.022 0.000 0.199 171 Q C 1.037 176.888 176.000 -0.249 0.000 0.957 171 Q CA 0.760 56.421 55.803 -0.237 0.000 0.857 171 Q CB 0.272 28.883 28.738 -0.212 0.000 0.929 171 Q HN 0.268 nan 8.270 nan 0.000 0.453 172 N N -0.147 118.360 118.700 -0.322 0.000 2.187 172 N HA 0.011 4.737 4.740 -0.022 0.000 0.212 172 N C 1.247 176.810 175.510 0.089 0.000 1.152 172 N CA 0.097 53.114 53.050 -0.055 0.000 0.872 172 N CB 1.104 39.618 38.487 0.045 0.000 1.025 172 N HN 0.015 nan 8.380 nan 0.000 0.514 173 V N 0.541 120.224 119.914 -0.385 0.000 2.380 173 V HA -0.266 3.840 4.120 -0.022 0.000 0.251 173 V C 1.276 177.313 176.094 -0.095 0.000 1.063 173 V CA 1.851 63.849 62.300 -0.503 0.000 1.055 173 V CB -0.418 30.759 31.823 -1.077 0.000 0.657 173 V HN 0.208 nan 8.190 nan 0.000 0.455 174 Y N 0.129 120.452 120.300 0.038 0.000 2.523 174 Y HA 0.160 4.688 4.550 -0.036 0.000 0.279 174 Y C 2.194 178.091 175.900 -0.005 0.000 1.139 174 Y CA 0.523 58.639 58.100 0.026 0.000 1.296 174 Y CB -0.192 38.253 38.460 -0.024 0.000 1.045 174 Y HN 0.400 nan 8.280 nan 0.000 0.538 175 D N -1.108 119.342 120.400 0.083 0.000 2.366 175 D HA 0.079 4.706 4.640 -0.022 0.000 0.205 175 D C -0.341 175.636 176.300 -0.539 0.000 1.022 175 D CA 0.597 54.447 54.000 -0.250 0.000 0.868 175 D CB 0.318 40.864 40.800 -0.423 0.000 0.953 175 D HN 0.138 nan 8.370 nan 0.000 0.514 176 F N 0.462 120.444 119.950 0.053 0.000 2.576 176 F HA 0.333 4.857 4.527 -0.005 0.000 0.313 176 F C -2.068 173.666 175.800 -0.110 0.000 1.078 176 F CA -2.571 55.349 58.000 -0.133 0.000 0.921 176 F CB 1.771 40.472 39.000 -0.498 0.000 1.232 176 F HN -0.347 nan 8.300 nan 0.000 0.459 177 P HA 0.122 nan 4.420 nan 0.000 0.230 177 P C -0.564 176.819 177.300 0.138 0.000 1.791 177 P CA 0.093 63.268 63.100 0.125 0.000 1.020 177 P CB -0.717 31.050 31.700 0.111 0.000 1.977 178 F N 1.736 121.837 119.950 0.251 0.000 2.563 178 F HA 0.205 4.712 4.527 -0.033 0.000 0.363 178 F C 0.856 176.861 175.800 0.342 0.000 1.123 178 F CA 0.234 58.391 58.000 0.261 0.000 1.307 178 F CB 0.342 39.534 39.000 0.319 0.000 1.115 178 F HN 0.119 nan 8.300 nan 0.000 0.592 179 F N 4.341 124.510 119.950 0.365 0.000 2.579 179 F HA 0.522 5.034 4.527 -0.025 0.000 0.325 179 F C -1.429 174.488 175.800 0.195 0.000 1.162 179 F CA -1.143 56.998 58.000 0.235 0.000 0.946 179 F CB 0.703 39.799 39.000 0.159 0.000 1.211 179 F HN 0.051 nan 8.300 nan 0.000 0.447 180 V N 6.673 126.355 119.914 -0.386 0.000 2.461 180 V HA 0.420 4.527 4.120 -0.022 0.000 0.275 180 V C -0.307 175.356 176.094 -0.719 0.000 1.047 180 V CA -0.592 61.430 62.300 -0.463 0.000 0.955 180 V CB 1.161 32.756 31.823 -0.381 0.000 0.988 180 V HN 0.554 nan 8.190 nan 0.000 0.471 181 V N 3.893 123.491 119.914 -0.526 0.000 2.384 181 V HA 0.280 4.386 4.120 -0.022 0.000 0.287 181 V C 0.055 175.961 176.094 -0.314 0.000 1.020 181 V CA -0.674 61.386 62.300 -0.399 0.000 0.850 181 V CB 1.842 33.519 31.823 -0.243 0.000 0.987 181 V HN 0.898 nan 8.190 nan 0.000 0.436 182 D N 4.363 124.616 120.400 -0.246 0.000 2.356 182 D HA 0.124 4.751 4.640 -0.022 0.000 0.272 182 D C 0.960 177.162 176.300 -0.162 0.000 1.337 182 D CA 0.330 54.210 54.000 -0.200 0.000 0.970 182 D CB 1.533 42.249 40.800 -0.141 0.000 1.092 182 D HN 0.669 nan 8.370 nan 0.000 0.516 183 A N 4.576 127.287 122.820 -0.182 0.000 2.235 183 A HA -0.058 4.248 4.320 -0.022 0.000 0.208 183 A C 1.754 179.274 177.584 -0.106 0.000 1.172 183 A CA 0.333 52.288 52.037 -0.137 0.000 0.786 183 A CB -0.016 18.893 19.000 -0.151 0.000 0.804 183 A HN 0.490 nan 8.150 nan 0.000 0.479 184 E N 0.077 120.215 120.200 -0.104 0.000 2.208 184 E HA 0.008 4.345 4.350 -0.022 0.000 0.193 184 E C 0.636 177.198 176.600 -0.063 0.000 0.988 184 E CA 0.139 56.491 56.400 -0.079 0.000 0.828 184 E CB -0.266 29.389 29.700 -0.075 0.000 0.763 184 E HN 0.627 nan 8.360 nan 0.000 0.478 185 L N 1.642 122.826 121.223 -0.064 0.000 2.479 185 L HA 0.008 4.334 4.340 -0.022 0.000 0.270 185 L C 0.961 177.807 176.870 -0.040 0.000 1.236 185 L CA -0.305 54.507 54.840 -0.048 0.000 0.823 185 L CB 0.073 42.104 42.059 -0.046 0.000 1.098 185 L HN -0.057 nan 8.230 nan 0.000 0.500 186 D N 0.061 120.443 120.400 -0.030 0.000 2.443 186 D HA -0.002 4.625 4.640 -0.022 0.000 0.239 186 D C 1.016 177.303 176.300 -0.022 0.000 1.136 186 D CA -0.093 53.892 54.000 -0.024 0.000 0.879 186 D CB 1.542 42.331 40.800 -0.018 0.000 1.195 186 D HN 0.237 nan 8.370 nan 0.000 0.443 187 V N 4.718 124.619 119.914 -0.021 0.000 2.324 187 V HA -0.289 3.818 4.120 -0.022 0.000 0.250 187 V C 2.354 178.443 176.094 -0.008 0.000 1.060 187 V CA 1.899 64.189 62.300 -0.016 0.000 1.042 187 V CB -0.481 31.333 31.823 -0.016 0.000 0.650 187 V HN 0.608 nan 8.190 nan 0.000 0.450 188 K N -0.212 120.184 120.400 -0.008 0.000 2.097 188 K HA -0.154 4.152 4.320 -0.022 0.000 0.206 188 K C 2.219 178.820 176.600 0.002 0.000 1.049 188 K CA 1.906 58.191 56.287 -0.004 0.000 0.933 188 K CB -0.445 32.052 32.500 -0.005 0.000 0.717 188 K HN 0.481 nan 8.250 nan 0.000 0.442 189 T N 1.269 115.822 114.554 -0.001 0.000 2.896 189 T HA -0.092 4.245 4.350 -0.022 0.000 0.263 189 T C 1.812 176.519 174.700 0.011 0.000 1.050 189 T CA 0.925 63.027 62.100 0.004 0.000 1.140 189 T CB -0.010 68.856 68.868 -0.003 0.000 0.877 189 T HN 0.257 nan 8.240 nan 0.000 0.457 190 Q N 0.290 120.092 119.800 0.003 0.000 2.020 190 Q HA -0.069 4.257 4.340 -0.022 0.000 0.202 190 Q C 2.311 178.334 176.000 0.039 0.000 0.982 190 Q CA 1.109 56.919 55.803 0.011 0.000 0.838 190 Q CB -0.239 28.494 28.738 -0.008 0.000 0.899 190 Q HN 0.359 nan 8.270 nan 0.000 0.423 191 I N 1.184 121.770 120.570 0.027 0.000 2.151 191 I HA -0.288 3.868 4.170 -0.022 0.000 0.243 191 I C 2.250 178.390 176.117 0.038 0.000 1.080 191 I CA 1.561 62.880 61.300 0.031 0.000 1.339 191 I CB -1.206 36.802 38.000 0.013 0.000 1.039 191 I HN 0.333 nan 8.210 nan 0.000 0.409 192 E N 0.761 120.980 120.200 0.031 0.000 2.070 192 E HA -0.232 4.105 4.350 -0.022 0.000 0.197 192 E C 2.427 179.061 176.600 0.057 0.000 1.004 192 E CA 1.313 57.733 56.400 0.033 0.000 0.805 192 E CB -0.105 29.610 29.700 0.025 0.000 0.744 192 E HN 0.424 nan 8.360 nan 0.000 0.451 193 L N 0.252 121.526 121.223 0.085 0.000 2.093 193 L HA -0.170 4.156 4.340 -0.022 0.000 0.208 193 L C 2.389 179.392 176.870 0.222 0.000 1.085 193 L CA 0.796 55.729 54.840 0.154 0.000 0.755 193 L CB -0.225 41.931 42.059 0.162 0.000 0.904 193 L HN 0.256 nan 8.230 nan 0.000 0.435 194 I N -1.131 119.556 120.570 0.195 0.000 2.286 194 I HA -0.255 3.902 4.170 -0.022 0.000 0.245 194 I C 2.452 178.610 176.117 0.067 0.000 1.104 194 I CA 0.824 62.243 61.300 0.199 0.000 1.397 194 I CB -0.143 37.958 38.000 0.169 0.000 1.072 194 I HN 0.234 nan 8.210 nan 0.000 0.417 195 M N 0.355 119.981 119.600 0.042 0.000 2.159 195 M HA -0.164 4.303 4.480 -0.022 0.000 0.263 195 M C 1.890 178.184 176.300 -0.010 0.000 1.063 195 M CA 1.612 56.914 55.300 0.005 0.000 1.110 195 M CB -1.543 31.056 32.600 -0.001 0.000 1.374 195 M HN 0.260 nan 8.290 nan 0.000 0.411 196 N N 0.442 119.141 118.700 -0.001 0.000 2.216 196 N HA -0.126 4.600 4.740 -0.022 0.000 0.183 196 N C 1.689 177.159 175.510 -0.066 0.000 1.017 196 N CA 0.969 54.010 53.050 -0.016 0.000 0.861 196 N CB -0.306 38.187 38.487 0.010 0.000 0.986 196 N HN 0.214 nan 8.380 nan 0.000 0.428 197 K N 1.466 121.784 120.400 -0.137 0.000 2.025 197 K HA 0.087 4.394 4.320 -0.022 0.000 0.207 197 K C 1.943 178.426 176.600 -0.195 0.000 1.049 197 K CA 0.804 56.904 56.287 -0.311 0.000 0.933 197 K CB -0.461 31.534 32.500 -0.842 0.000 0.714 197 K HN 0.097 nan 8.250 nan 0.000 0.438 198 L N 0.727 121.878 121.223 -0.118 0.000 2.042 198 L HA -0.213 4.113 4.340 -0.022 0.000 0.210 198 L C 1.904 178.757 176.870 -0.028 0.000 1.076 198 L CA 1.311 56.122 54.840 -0.048 0.000 0.749 198 L CB -0.693 41.359 42.059 -0.012 0.000 0.893 198 L HN 0.238 nan 8.230 nan 0.000 0.432 199 N N -0.085 118.596 118.700 -0.031 0.000 2.289 199 N HA -0.139 4.587 4.740 -0.022 0.000 0.184 199 N C 1.953 177.452 175.510 -0.017 0.000 1.016 199 N CA 1.617 54.658 53.050 -0.016 0.000 0.872 199 N CB -0.218 38.261 38.487 -0.015 0.000 0.973 199 N HN 0.380 nan 8.380 nan 0.000 0.433 200 S N -0.908 114.771 115.700 -0.035 0.000 2.593 200 S HA 0.211 4.667 4.470 -0.022 0.000 0.217 200 S C 1.637 176.223 174.600 -0.025 0.000 0.966 200 S CA -0.111 58.071 58.200 -0.030 0.000 0.914 200 S CB -0.068 63.108 63.200 -0.041 0.000 0.776 200 S HN 0.189 nan 8.310 nan 0.000 0.523 201 I N 0.595 121.152 120.570 -0.022 0.000 2.947 201 I HA 0.191 4.347 4.170 -0.022 0.000 0.263 201 I C 1.419 177.545 176.117 0.014 0.000 1.130 201 I CA -0.181 61.117 61.300 -0.003 0.000 1.448 201 I CB -0.177 37.822 38.000 -0.001 0.000 1.222 201 I HN 0.202 nan 8.210 nan 0.000 0.453 202 K N 0.000 120.413 120.400 0.022 0.000 2.780 202 K HA 0.000 4.307 4.320 -0.022 0.000 0.191 202 K CA 0.000 56.309 56.287 0.036 0.000 0.838 202 K CB 0.000 32.525 32.500 0.042 0.000 1.064 202 K HN 0.000 nan 8.250 nan 0.000 0.543