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 1hw2_1_B DATA FIRST_RESID 7 DATA SEQUENCE SPAGFAEEYI IESIWNNRFP PGTILPAERE LSELIGVTRT TLREVLQRLA DATA SEQUENCE RDGWLTIQHG KPTKVNNFWE TSGLNILETL ARLDHESVPQ LIDNLLSVRT DATA SEQUENCE NISTIFIRTA FRQHPDKAQE VLATANEVAD HADAFAELDY NIFRGLAFAS DATA SEQUENCE GNPIYGLILN GMKGLYTRIG RHYFANPEAR SLALGFYHKL SALCSEGAHD DATA SEQUENCE QVYETVRRYG HESGEIWHRM QK 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.658 174.600 0.097 0.000 1.055 7 S CA 0.000 58.225 58.200 0.042 0.000 1.107 7 S CB 0.000 63.225 63.200 0.042 0.000 0.593 8 P HA -0.108 nan 4.420 nan 0.000 0.211 8 P C 1.656 179.044 177.300 0.146 0.000 1.181 8 P CA 2.565 65.749 63.100 0.139 0.000 0.929 8 P CB -0.060 31.691 31.700 0.085 0.000 0.789 9 A N -0.481 122.390 122.820 0.084 0.000 1.927 9 A HA -0.207 4.114 4.320 0.003 0.000 0.220 9 A C 2.503 180.124 177.584 0.062 0.000 1.185 9 A CA 2.558 54.629 52.037 0.057 0.000 0.639 9 A CB -1.977 17.045 19.000 0.036 0.000 0.820 9 A HN 0.329 nan 8.150 nan 0.000 0.451 10 G N -1.246 107.603 108.800 0.080 0.000 2.480 10 G HA2 -0.235 3.727 3.960 0.003 0.000 0.216 10 G HA3 -0.235 3.727 3.960 0.003 0.000 0.216 10 G C 1.443 176.423 174.900 0.134 0.000 1.200 10 G CA 1.230 46.380 45.100 0.083 0.000 0.782 10 G HN 0.473 nan 8.290 nan 0.000 0.554 11 F N 2.725 122.680 119.950 0.008 0.000 2.043 11 F HA -0.071 4.458 4.527 0.002 0.000 0.297 11 F C 2.842 178.676 175.800 0.058 0.000 1.121 11 F CA 1.271 59.282 58.000 0.018 0.000 1.199 11 F CB -0.868 38.134 39.000 0.004 0.000 0.968 11 F HN 0.260 nan 8.300 nan 0.000 0.478 12 A N 0.053 122.847 122.820 -0.043 0.000 1.869 12 A HA -0.349 3.973 4.320 0.003 0.000 0.218 12 A C 2.289 179.811 177.584 -0.104 0.000 1.203 12 A CA 2.251 54.221 52.037 -0.111 0.000 0.638 12 A CB -1.427 17.571 19.000 -0.004 0.000 0.831 12 A HN 0.614 nan 8.150 nan 0.000 0.450 13 E N -0.565 119.590 120.200 -0.075 0.000 2.070 13 E HA -0.288 4.064 4.350 0.003 0.000 0.197 13 E C 2.072 178.572 176.600 -0.167 0.000 1.004 13 E CA 1.620 57.947 56.400 -0.122 0.000 0.805 13 E CB -0.205 29.438 29.700 -0.095 0.000 0.744 13 E HN 0.761 nan 8.360 nan 0.000 0.451 14 E N -0.644 119.491 120.200 -0.110 0.000 2.038 14 E HA -0.264 4.087 4.350 0.003 0.000 0.195 14 E C 2.056 178.593 176.600 -0.105 0.000 1.000 14 E CA 1.417 57.756 56.400 -0.102 0.000 0.803 14 E CB -0.386 29.312 29.700 -0.003 0.000 0.750 14 E HN 0.369 nan 8.360 nan 0.000 0.448 15 Y N 1.248 121.369 120.300 -0.297 0.000 2.102 15 Y HA -0.267 4.284 4.550 0.003 0.000 0.280 15 Y C 1.891 177.689 175.900 -0.170 0.000 1.178 15 Y CA 1.877 59.793 58.100 -0.308 0.000 1.146 15 Y CB -0.482 37.657 38.460 -0.536 0.000 0.968 15 Y HN 0.104 nan 8.280 nan 0.000 0.504 16 I N -0.582 119.781 120.570 -0.345 0.000 2.163 16 I HA -0.311 3.860 4.170 0.003 0.000 0.240 16 I C 2.435 178.391 176.117 -0.268 0.000 1.081 16 I CA 1.573 62.685 61.300 -0.314 0.000 1.353 16 I CB -0.466 37.402 38.000 -0.220 0.000 1.054 16 I HN 0.120 nan 8.210 nan 0.000 0.407 17 I N 0.535 120.879 120.570 -0.377 0.000 2.208 17 I HA -0.311 3.860 4.170 0.003 0.000 0.245 17 I C 2.569 178.520 176.117 -0.276 0.000 1.097 17 I CA 1.374 62.343 61.300 -0.552 0.000 1.363 17 I CB -0.344 37.220 38.000 -0.727 0.000 1.051 17 I HN 0.240 nan 8.210 nan 0.000 0.413 18 E N 1.049 121.137 120.200 -0.186 0.000 2.038 18 E HA -0.200 4.151 4.350 0.003 0.000 0.195 18 E C 2.273 178.870 176.600 -0.006 0.000 1.000 18 E CA 2.055 58.427 56.400 -0.048 0.000 0.803 18 E CB -0.157 29.541 29.700 -0.003 0.000 0.750 18 E HN 0.324 nan 8.360 nan 0.000 0.448 19 S N -0.073 115.537 115.700 -0.150 0.000 2.370 19 S HA -0.154 4.317 4.470 0.003 0.000 0.226 19 S C 2.020 176.601 174.600 -0.032 0.000 1.033 19 S CA 1.358 59.419 58.200 -0.231 0.000 1.011 19 S CB -0.366 62.446 63.200 -0.646 0.000 0.852 19 S HN 0.294 nan 8.310 nan 0.000 0.457 20 I N 0.220 120.847 120.570 0.095 0.000 2.394 20 I HA -0.181 3.991 4.170 0.003 0.000 0.251 20 I C 2.293 178.601 176.117 0.318 0.000 1.136 20 I CA 0.966 62.412 61.300 0.242 0.000 1.425 20 I CB -0.310 37.861 38.000 0.284 0.000 1.079 20 I HN 0.494 nan 8.210 nan 0.000 0.425 21 W N 3.526 124.850 121.300 0.039 0.000 2.348 21 W HA -0.222 4.440 4.660 0.002 0.000 0.324 21 W C 0.825 177.391 176.519 0.079 0.000 1.209 21 W CA 1.568 58.945 57.345 0.053 0.000 1.275 21 W CB -0.220 29.212 29.460 -0.047 0.000 1.175 21 W HN 0.246 nan 8.180 nan 0.000 0.461 22 N N 1.495 120.197 118.700 0.004 0.000 3.303 22 N HA 0.002 4.744 4.740 0.003 0.000 0.304 22 N C -0.276 175.191 175.510 -0.071 0.000 1.302 22 N CA 0.214 53.191 53.050 -0.121 0.000 1.213 22 N CB -1.111 37.361 38.487 -0.027 0.000 1.481 22 N HN 0.074 nan 8.380 nan 0.000 0.546 23 N N 0.283 118.949 118.700 -0.056 0.000 2.691 23 N HA -0.279 4.463 4.740 0.003 0.000 0.257 23 N C 0.788 176.277 175.510 -0.035 0.000 0.966 23 N CA 0.493 53.532 53.050 -0.018 0.000 0.810 23 N CB -0.214 38.257 38.487 -0.028 0.000 0.932 23 N HN 0.656 nan 8.380 nan 0.000 0.546 24 R N -0.544 119.901 120.500 -0.092 0.000 2.100 24 R HA 0.098 4.439 4.340 0.003 0.000 0.220 24 R C 0.387 176.537 176.300 -0.250 0.000 1.091 24 R CA 0.840 56.799 56.100 -0.235 0.000 0.986 24 R CB 0.284 30.349 30.300 -0.393 0.000 0.888 24 R HN 0.152 nan 8.270 nan 0.000 0.444 25 F N 1.638 121.575 119.950 -0.022 0.000 2.523 25 F HA 0.380 4.909 4.527 0.003 0.000 0.322 25 F C -2.193 173.617 175.800 0.016 0.000 1.361 25 F CA -2.733 55.255 58.000 -0.020 0.000 1.151 25 F CB 1.457 40.423 39.000 -0.057 0.000 1.391 25 F HN -0.139 nan 8.300 nan 0.000 0.566 26 P HA -0.083 nan 4.420 nan 0.000 0.264 26 P C -2.505 174.858 177.300 0.104 0.000 1.173 26 P CA -0.461 62.706 63.100 0.113 0.000 0.761 26 P CB 0.085 31.826 31.700 0.069 0.000 0.794 27 P HA 0.111 nan 4.420 nan 0.000 0.271 27 P C 0.983 178.291 177.300 0.014 0.000 1.216 27 P CA 1.159 64.281 63.100 0.036 0.000 0.776 27 P CB 0.324 31.996 31.700 -0.046 0.000 0.881 28 G N 1.080 109.885 108.800 0.009 0.000 2.232 28 G HA2 -0.213 3.748 3.960 0.003 0.000 0.226 28 G HA3 -0.213 3.748 3.960 0.003 0.000 0.226 28 G C 0.517 175.423 174.900 0.011 0.000 0.996 28 G CA 0.369 45.471 45.100 0.003 0.000 0.626 28 G HN 0.769 nan 8.290 nan 0.000 0.509 29 T N -1.113 113.455 114.554 0.024 0.000 2.891 29 T HA 0.777 5.129 4.350 0.003 0.000 0.294 29 T C 0.466 175.165 174.700 -0.001 0.000 1.065 29 T CA -0.491 61.623 62.100 0.023 0.000 0.936 29 T CB 1.730 70.630 68.868 0.053 0.000 1.415 29 T HN 0.512 nan 8.240 nan 0.000 0.572 30 I N 0.603 121.164 120.570 -0.016 0.000 2.530 30 I HA 0.394 4.565 4.170 0.003 0.000 0.297 30 I C -0.826 175.212 176.117 -0.133 0.000 1.011 30 I CA -1.220 60.047 61.300 -0.055 0.000 1.107 30 I CB 1.941 39.920 38.000 -0.036 0.000 1.285 30 I HN 0.435 nan 8.210 nan 0.000 0.436 31 L N 8.308 129.412 121.223 -0.199 0.000 2.349 31 L HA 0.427 4.769 4.340 0.003 0.000 0.275 31 L C -2.152 174.556 176.870 -0.270 0.000 1.115 31 L CA -1.438 53.173 54.840 -0.382 0.000 0.820 31 L CB 0.198 42.044 42.059 -0.354 0.000 1.135 31 L HN 0.293 nan 8.230 nan 0.000 0.445 32 P HA 0.025 nan 4.420 nan 0.000 0.264 32 P C -0.815 176.427 177.300 -0.097 0.000 1.179 32 P CA 0.005 63.032 63.100 -0.122 0.000 0.763 32 P CB 0.363 32.028 31.700 -0.058 0.000 0.806 33 A N 3.468 126.259 122.820 -0.048 0.000 2.609 33 A HA -0.133 4.188 4.320 0.003 0.000 0.232 33 A C 1.552 179.117 177.584 -0.032 0.000 1.041 33 A CA 0.413 52.430 52.037 -0.033 0.000 0.753 33 A CB -0.143 18.850 19.000 -0.012 0.000 0.966 33 A HN 0.676 nan 8.150 nan 0.000 0.510 34 E N 1.560 121.742 120.200 -0.031 0.000 2.070 34 E HA -0.249 4.103 4.350 0.003 0.000 0.197 34 E C 2.022 178.617 176.600 -0.008 0.000 1.004 34 E CA 1.760 58.145 56.400 -0.026 0.000 0.805 34 E CB -0.163 29.522 29.700 -0.024 0.000 0.744 34 E HN 0.720 nan 8.360 nan 0.000 0.451 35 R N 0.699 121.197 120.500 -0.003 0.000 2.091 35 R HA -0.158 4.184 4.340 0.003 0.000 0.238 35 R C 2.285 178.594 176.300 0.015 0.000 1.136 35 R CA 1.546 57.650 56.100 0.007 0.000 0.959 35 R CB -0.231 30.073 30.300 0.007 0.000 0.856 35 R HN 0.310 nan 8.270 nan 0.000 0.437 36 E N 0.728 120.938 120.200 0.017 0.000 2.122 36 E HA -0.132 4.219 4.350 0.003 0.000 0.190 36 E C 2.102 178.729 176.600 0.045 0.000 0.977 36 E CA 0.474 56.892 56.400 0.030 0.000 0.820 36 E CB -0.403 29.315 29.700 0.031 0.000 0.770 36 E HN 0.164 nan 8.360 nan 0.000 0.462 37 L N 2.684 123.927 121.223 0.033 0.000 2.012 37 L HA -0.209 4.133 4.340 0.003 0.000 0.210 37 L C 2.447 179.361 176.870 0.072 0.000 1.073 37 L CA 2.303 57.175 54.840 0.053 0.000 0.748 37 L CB -0.812 41.240 42.059 -0.011 0.000 0.891 37 L HN 0.149 nan 8.230 nan 0.000 0.431 38 S N -1.213 114.514 115.700 0.044 0.000 2.351 38 S HA -0.310 4.162 4.470 0.003 0.000 0.220 38 S C 1.971 176.607 174.600 0.060 0.000 1.035 38 S CA 1.406 59.635 58.200 0.048 0.000 1.031 38 S CB -0.998 62.221 63.200 0.030 0.000 0.928 38 S HN 0.637 nan 8.310 nan 0.000 0.433 39 E N 0.651 120.882 120.200 0.051 0.000 2.160 39 E HA -0.158 4.194 4.350 0.003 0.000 0.195 39 E C 2.007 178.643 176.600 0.061 0.000 0.991 39 E CA 1.152 57.581 56.400 0.049 0.000 0.810 39 E CB -0.198 29.526 29.700 0.039 0.000 0.742 39 E HN 0.498 nan 8.360 nan 0.000 0.466 40 L N 0.549 121.820 121.223 0.080 0.000 2.217 40 L HA -0.049 4.292 4.340 0.003 0.000 0.211 40 L C 1.810 178.742 176.870 0.103 0.000 1.107 40 L CA 1.396 56.297 54.840 0.100 0.000 0.783 40 L CB -0.077 42.069 42.059 0.144 0.000 0.919 40 L HN 0.177 nan 8.230 nan 0.000 0.442 41 I N -0.884 119.757 120.570 0.118 0.000 2.585 41 I HA 0.150 4.321 4.170 0.003 0.000 0.254 41 I C 1.569 177.738 176.117 0.086 0.000 1.129 41 I CA 0.906 62.256 61.300 0.082 0.000 1.455 41 I CB -0.142 37.944 38.000 0.143 0.000 1.111 41 I HN 0.464 nan 8.210 nan 0.000 0.433 42 G N 1.484 110.340 108.800 0.094 0.000 2.148 42 G HA2 -0.136 3.826 3.960 0.003 0.000 0.157 42 G HA3 -0.136 3.826 3.960 0.003 0.000 0.157 42 G C 0.035 174.996 174.900 0.102 0.000 1.012 42 G CA 0.002 45.163 45.100 0.102 0.000 0.677 42 G HN 0.313 nan 8.290 nan 0.000 0.506 43 V N -2.313 117.655 119.914 0.089 0.000 3.074 43 V HA 0.939 5.061 4.120 0.003 0.000 0.314 43 V C 0.349 176.473 176.094 0.050 0.000 1.117 43 V CA 0.028 62.373 62.300 0.075 0.000 1.014 43 V CB 1.705 33.579 31.823 0.085 0.000 1.057 43 V HN 0.929 nan 8.190 nan 0.000 0.438 44 T N 1.176 115.754 114.554 0.039 0.000 2.913 44 T HA 0.268 4.619 4.350 0.003 0.000 0.297 44 T C 1.211 175.924 174.700 0.022 0.000 1.029 44 T CA -0.040 62.076 62.100 0.027 0.000 1.104 44 T CB 0.725 69.606 68.868 0.021 0.000 0.964 44 T HN 0.859 nan 8.240 nan 0.000 0.532 45 R N 1.845 122.354 120.500 0.015 0.000 2.133 45 R HA -0.140 4.201 4.340 0.003 0.000 0.247 45 R C 2.201 178.503 176.300 0.004 0.000 1.151 45 R CA 2.421 58.526 56.100 0.008 0.000 0.971 45 R CB -1.085 29.217 30.300 0.002 0.000 0.866 45 R HN 0.817 nan 8.270 nan 0.000 0.447 46 T N -0.040 114.517 114.554 0.005 0.000 2.635 46 T HA -0.170 4.181 4.350 0.003 0.000 0.267 46 T C 1.797 176.501 174.700 0.006 0.000 1.040 46 T CA 2.222 64.323 62.100 0.003 0.000 1.156 46 T CB -0.424 68.448 68.868 0.005 0.000 0.863 46 T HN 0.389 nan 8.240 nan 0.000 0.430 47 T N 2.454 117.016 114.554 0.013 0.000 2.639 47 T HA -0.021 4.330 4.350 0.003 0.000 0.261 47 T C 1.933 176.640 174.700 0.012 0.000 1.053 47 T CA 1.077 63.187 62.100 0.017 0.000 1.158 47 T CB -0.723 68.163 68.868 0.030 0.000 0.863 47 T HN 0.150 nan 8.240 nan 0.000 0.413 48 L N 1.531 122.762 121.223 0.013 0.000 2.030 48 L HA -0.236 4.106 4.340 0.003 0.000 0.222 48 L C 2.473 179.338 176.870 -0.009 0.000 1.082 48 L CA 2.018 56.860 54.840 0.003 0.000 0.785 48 L CB -0.624 41.438 42.059 0.005 0.000 0.895 48 L HN 0.066 nan 8.230 nan 0.000 0.439 49 R N -0.056 120.439 120.500 -0.008 0.000 2.112 49 R HA -0.232 4.109 4.340 0.003 0.000 0.242 49 R C 2.279 178.573 176.300 -0.009 0.000 1.137 49 R CA 2.298 58.390 56.100 -0.013 0.000 0.944 49 R CB -0.532 29.760 30.300 -0.013 0.000 0.857 49 R HN 0.613 nan 8.270 nan 0.000 0.435 50 E N -0.999 119.199 120.200 -0.004 0.000 2.058 50 E HA -0.201 4.151 4.350 0.003 0.000 0.194 50 E C 1.907 178.507 176.600 -0.001 0.000 0.997 50 E CA 1.829 58.230 56.400 0.000 0.000 0.801 50 E CB -0.067 29.636 29.700 0.005 0.000 0.746 50 E HN 0.157 nan 8.360 nan 0.000 0.450 51 V N 1.408 121.319 119.914 -0.006 0.000 2.332 51 V HA -0.272 3.849 4.120 0.003 0.000 0.248 51 V C 2.316 178.398 176.094 -0.020 0.000 1.055 51 V CA 1.514 63.805 62.300 -0.016 0.000 1.038 51 V CB -0.510 31.296 31.823 -0.027 0.000 0.651 51 V HN 0.295 nan 8.190 nan 0.000 0.450 52 L N -0.490 120.720 121.223 -0.021 0.000 2.083 52 L HA -0.182 4.159 4.340 0.003 0.000 0.209 52 L C 2.776 179.650 176.870 0.005 0.000 1.083 52 L CA 1.254 56.083 54.840 -0.018 0.000 0.752 52 L CB -0.658 41.385 42.059 -0.027 0.000 0.899 52 L HN 0.342 nan 8.230 nan 0.000 0.433 53 Q N 0.090 119.893 119.800 0.006 0.000 2.119 53 Q HA -0.123 4.218 4.340 0.003 0.000 0.201 53 Q C 2.326 178.345 176.000 0.031 0.000 0.972 53 Q CA 1.272 57.084 55.803 0.016 0.000 0.847 53 Q CB -0.135 28.608 28.738 0.008 0.000 0.903 53 Q HN 0.539 nan 8.270 nan 0.000 0.433 54 R N 0.219 120.737 120.500 0.029 0.000 2.061 54 R HA -0.017 4.324 4.340 0.003 0.000 0.230 54 R C 2.572 178.924 176.300 0.088 0.000 1.140 54 R CA 0.940 57.068 56.100 0.046 0.000 0.940 54 R CB -0.572 29.745 30.300 0.028 0.000 0.839 54 R HN 0.189 nan 8.270 nan 0.000 0.429 55 L N 0.730 122.001 121.223 0.081 0.000 2.043 55 L HA -0.217 4.125 4.340 0.003 0.000 0.212 55 L C 2.797 179.818 176.870 0.252 0.000 1.075 55 L CA 1.322 56.273 54.840 0.184 0.000 0.752 55 L CB -0.816 41.259 42.059 0.026 0.000 0.891 55 L HN 0.295 nan 8.230 nan 0.000 0.432 56 A N -0.162 122.739 122.820 0.134 0.000 1.917 56 A HA -0.241 4.080 4.320 0.003 0.000 0.219 56 A C 2.409 180.048 177.584 0.092 0.000 1.182 56 A CA 1.662 53.761 52.037 0.104 0.000 0.633 56 A CB -0.470 18.564 19.000 0.057 0.000 0.819 56 A HN 0.259 nan 8.150 nan 0.000 0.448 57 R N -0.207 120.344 120.500 0.085 0.000 2.115 57 R HA -0.068 4.274 4.340 0.003 0.000 0.226 57 R C 0.931 177.266 176.300 0.059 0.000 1.100 57 R CA 1.273 57.410 56.100 0.061 0.000 0.980 57 R CB -0.700 29.631 30.300 0.052 0.000 0.875 57 R HN 0.521 nan 8.270 nan 0.000 0.445 58 D N -0.810 119.659 120.400 0.114 0.000 2.371 58 D HA 0.021 4.663 4.640 0.003 0.000 0.221 58 D C 1.055 177.288 176.300 -0.112 0.000 0.986 58 D CA 1.076 55.108 54.000 0.053 0.000 0.899 58 D CB 0.225 41.158 40.800 0.221 0.000 0.902 58 D HN 0.449 nan 8.370 nan 0.000 0.530 59 G N -0.150 108.632 108.800 -0.030 0.000 2.176 59 G HA2 -0.270 3.692 3.960 0.003 0.000 0.232 59 G HA3 -0.270 3.692 3.960 0.003 0.000 0.232 59 G C 0.930 175.799 174.900 -0.051 0.000 0.986 59 G CA 0.122 45.175 45.100 -0.079 0.000 0.643 59 G HN 0.288 nan 8.290 nan 0.000 0.522 60 W N 0.425 121.750 121.300 0.041 0.000 2.388 60 W HA 0.458 5.120 4.660 0.002 0.000 0.294 60 W C 1.583 178.124 176.519 0.038 0.000 1.212 60 W CA 0.812 58.196 57.345 0.065 0.000 1.271 60 W CB -0.024 29.461 29.460 0.042 0.000 1.126 60 W HN 0.257 nan 8.180 nan 0.000 0.535 61 L N -1.090 120.274 121.223 0.235 0.000 2.257 61 L HA 0.615 4.956 4.340 0.003 0.000 0.257 61 L C -0.222 176.689 176.870 0.068 0.000 1.033 61 L CA -0.910 54.001 54.840 0.118 0.000 0.835 61 L CB 1.737 43.841 42.059 0.076 0.000 1.398 61 L HN -0.532 nan 8.230 nan 0.000 0.429 62 T N 1.875 116.452 114.554 0.037 0.000 2.963 62 T HA 0.537 4.889 4.350 0.003 0.000 0.328 62 T C -0.423 174.286 174.700 0.016 0.000 1.048 62 T CA -0.208 61.906 62.100 0.024 0.000 1.033 62 T CB 0.364 69.241 68.868 0.015 0.000 1.010 62 T HN 0.231 nan 8.240 nan 0.000 0.469 63 I N 3.286 123.867 120.570 0.019 0.000 2.331 63 I HA 0.611 4.783 4.170 0.003 0.000 0.292 63 I C 0.544 176.678 176.117 0.028 0.000 0.998 63 I CA -0.345 60.965 61.300 0.017 0.000 1.267 63 I CB 1.063 39.071 38.000 0.013 0.000 1.386 63 I HN 0.588 nan 8.210 nan 0.000 0.476 64 Q N 5.309 125.131 119.800 0.037 0.000 2.294 64 Q HA 0.228 4.570 4.340 0.003 0.000 0.264 64 Q C -0.473 175.589 176.000 0.103 0.000 0.992 64 Q CA -0.821 55.016 55.803 0.056 0.000 0.747 64 Q CB 0.898 29.655 28.738 0.032 0.000 1.262 64 Q HN 0.842 nan 8.270 nan 0.000 0.452 65 H N 0.700 119.767 119.070 -0.004 0.000 3.223 65 H HA 0.153 4.711 4.556 0.002 0.000 0.287 65 H C 1.570 176.895 175.328 -0.005 0.000 0.910 65 H CA 1.895 57.940 56.048 -0.004 0.000 1.406 65 H CB 0.212 29.972 29.762 -0.002 0.000 1.377 65 H HN 1.521 nan 8.280 nan 0.000 0.556 66 G N 1.801 110.797 108.800 0.328 0.000 2.241 66 G HA2 -0.285 3.676 3.960 0.003 0.000 0.244 66 G HA3 -0.285 3.676 3.960 0.003 0.000 0.244 66 G C 0.162 175.090 174.900 0.046 0.000 0.998 66 G CA 0.458 45.628 45.100 0.116 0.000 0.621 66 G HN 0.909 nan 8.290 nan 0.000 0.519 67 K N 0.313 120.739 120.400 0.042 0.000 2.281 67 K HA 0.880 5.202 4.320 0.003 0.000 0.242 67 K C -2.394 174.213 176.600 0.013 0.000 0.971 67 K CA -1.085 55.212 56.287 0.017 0.000 0.834 67 K CB 0.470 32.975 32.500 0.007 0.000 1.181 67 K HN 0.167 nan 8.250 nan 0.000 0.435 68 P HA 0.137 nan 4.420 nan 0.000 0.268 68 P C -0.433 176.856 177.300 -0.019 0.000 1.208 68 P CA -0.060 63.032 63.100 -0.015 0.000 0.777 68 P CB 0.465 32.153 31.700 -0.020 0.000 0.875 69 T N 3.147 117.679 114.554 -0.037 0.000 2.761 69 T HA 0.148 4.500 4.350 0.003 0.000 0.296 69 T C 0.257 174.931 174.700 -0.043 0.000 0.934 69 T CA -0.422 61.656 62.100 -0.036 0.000 1.091 69 T CB 0.043 68.880 68.868 -0.052 0.000 0.896 69 T HN 0.221 nan 8.240 nan 0.000 0.515 70 K N 2.238 122.626 120.400 -0.020 0.000 2.218 70 K HA 0.423 4.744 4.320 0.003 0.000 0.276 70 K C -0.372 176.228 176.600 -0.000 0.000 1.022 70 K CA -0.655 55.624 56.287 -0.013 0.000 0.946 70 K CB 0.969 33.467 32.500 -0.003 0.000 1.000 70 K HN 0.283 nan 8.250 nan 0.000 0.468 71 V N 3.819 123.736 119.914 0.005 0.000 2.439 71 V HA 0.136 4.257 4.120 0.003 0.000 0.282 71 V C 0.124 176.250 176.094 0.053 0.000 1.039 71 V CA -0.797 61.532 62.300 0.049 0.000 0.913 71 V CB 1.084 32.943 31.823 0.061 0.000 0.983 71 V HN 0.752 nan 8.190 nan 0.000 0.460 72 N N 2.903 121.651 118.700 0.079 0.000 2.518 72 N HA 0.264 5.006 4.740 0.003 0.000 0.284 72 N C -0.427 175.022 175.510 -0.102 0.000 1.230 72 N CA -0.589 52.461 53.050 0.001 0.000 0.941 72 N CB 1.186 39.669 38.487 -0.008 0.000 1.219 72 N HN 0.710 nan 8.380 nan 0.000 0.560 73 N N 1.032 119.591 118.700 -0.235 0.000 2.558 73 N HA 0.089 4.830 4.740 0.003 0.000 0.233 73 N C 0.824 175.975 175.510 -0.599 0.000 1.038 73 N CA -0.383 52.338 53.050 -0.548 0.000 0.934 73 N CB 0.244 38.556 38.487 -0.291 0.000 1.175 73 N HN 0.368 nan 8.380 nan 0.000 0.512 74 F N 1.746 121.557 119.950 -0.231 0.000 2.085 74 F HA -0.208 4.320 4.527 0.002 0.000 0.299 74 F C 1.380 177.012 175.800 -0.280 0.000 1.096 74 F CA 0.810 58.533 58.000 -0.461 0.000 1.227 74 F CB -0.975 37.491 39.000 -0.890 0.000 0.983 74 F HN 0.478 nan 8.300 nan 0.000 0.482 75 W N 1.183 122.419 121.300 -0.106 0.000 2.336 75 W HA -0.159 4.502 4.660 0.002 0.000 0.277 75 W C 2.122 178.604 176.519 -0.062 0.000 1.211 75 W CA 1.218 58.563 57.345 -0.001 0.000 1.187 75 W CB -0.362 29.081 29.460 -0.029 0.000 1.132 75 W HN 0.211 nan 8.180 nan 0.000 0.562 76 E N -1.674 118.562 120.200 0.060 0.000 2.251 76 E HA -0.041 4.310 4.350 0.003 0.000 0.194 76 E C 1.854 178.449 176.600 -0.008 0.000 0.964 76 E CA 1.509 57.922 56.400 0.022 0.000 0.868 76 E CB 0.042 29.730 29.700 -0.020 0.000 0.828 76 E HN 0.274 nan 8.360 nan 0.000 0.481 77 T N -2.417 112.107 114.554 -0.050 0.000 3.016 77 T HA 0.215 4.566 4.350 0.003 0.000 0.271 77 T C 0.766 175.410 174.700 -0.094 0.000 0.968 77 T CA -0.405 61.661 62.100 -0.058 0.000 0.891 77 T CB 0.601 69.434 68.868 -0.057 0.000 1.149 77 T HN -0.207 nan 8.240 nan 0.000 0.524 78 S N 1.204 116.820 115.700 -0.140 0.000 2.586 78 S HA 0.686 5.158 4.470 0.003 0.000 0.274 78 S C 0.759 175.297 174.600 -0.105 0.000 1.281 78 S CA -0.478 57.594 58.200 -0.214 0.000 1.035 78 S CB 1.114 64.068 63.200 -0.410 0.000 0.962 78 S HN 0.676 nan 8.310 nan 0.000 0.512 79 G N 0.420 109.164 108.800 -0.093 0.000 2.552 79 G HA2 0.467 4.429 3.960 0.003 0.000 0.318 79 G HA3 0.467 4.429 3.960 0.003 0.000 0.318 79 G C 0.644 175.531 174.900 -0.022 0.000 1.240 79 G CA -0.846 44.234 45.100 -0.034 0.000 1.002 79 G HN 0.707 nan 8.290 nan 0.000 0.493 80 L N 0.323 121.552 121.223 0.011 0.000 2.563 80 L HA -0.168 4.173 4.340 0.003 0.000 0.230 80 L C 2.436 179.315 176.870 0.015 0.000 1.162 80 L CA 1.258 56.113 54.840 0.025 0.000 0.812 80 L CB -0.275 41.807 42.059 0.038 0.000 0.935 80 L HN 0.745 nan 8.230 nan 0.000 0.451 81 N N 0.545 119.245 118.700 0.001 0.000 2.515 81 N HA -0.110 4.632 4.740 0.003 0.000 0.185 81 N C 1.567 177.078 175.510 0.002 0.000 1.109 81 N CA 0.534 53.589 53.050 0.009 0.000 0.903 81 N CB -0.113 38.384 38.487 0.016 0.000 0.969 81 N HN 0.564 nan 8.380 nan 0.000 0.450 82 I N -2.645 117.902 120.570 -0.039 0.000 3.793 82 I HA 0.124 4.296 4.170 0.003 0.000 0.315 82 I C 1.606 177.690 176.117 -0.055 0.000 1.275 82 I CA -0.232 61.034 61.300 -0.056 0.000 1.214 82 I CB -0.043 37.826 38.000 -0.219 0.000 1.018 82 I HN -0.016 nan 8.210 nan 0.000 0.439 83 L N 1.357 122.568 121.223 -0.019 0.000 2.012 83 L HA -0.191 4.150 4.340 0.003 0.000 0.210 83 L C 2.571 179.434 176.870 -0.011 0.000 1.073 83 L CA 1.912 56.753 54.840 0.003 0.000 0.748 83 L CB -0.458 41.620 42.059 0.031 0.000 0.891 83 L HN 0.365 nan 8.230 nan 0.000 0.431 84 E N -0.998 119.197 120.200 -0.008 0.000 2.204 84 E HA -0.166 4.185 4.350 0.003 0.000 0.195 84 E C 1.988 178.565 176.600 -0.037 0.000 0.990 84 E CA 1.577 57.968 56.400 -0.015 0.000 0.821 84 E CB 0.018 29.715 29.700 -0.005 0.000 0.750 84 E HN 0.515 nan 8.360 nan 0.000 0.477 85 T N 1.295 115.822 114.554 -0.045 0.000 2.770 85 T HA -0.032 4.319 4.350 0.003 0.000 0.258 85 T C 1.851 176.430 174.700 -0.201 0.000 1.039 85 T CA 0.569 62.616 62.100 -0.088 0.000 1.143 85 T CB -0.166 68.705 68.868 0.004 0.000 0.866 85 T HN 0.091 nan 8.240 nan 0.000 0.428 86 L N 0.973 122.068 121.223 -0.213 0.000 2.551 86 L HA -0.023 4.318 4.340 0.003 0.000 0.230 86 L C 2.600 179.369 176.870 -0.168 0.000 1.163 86 L CA 0.521 55.181 54.840 -0.301 0.000 0.826 86 L CB -0.589 41.373 42.059 -0.162 0.000 0.943 86 L HN 0.258 nan 8.230 nan 0.000 0.452 87 A N -0.261 122.500 122.820 -0.098 0.000 1.997 87 A HA -0.046 4.276 4.320 0.003 0.000 0.212 87 A C 2.431 180.020 177.584 0.007 0.000 1.178 87 A CA 0.316 52.340 52.037 -0.022 0.000 0.698 87 A CB -0.171 18.822 19.000 -0.011 0.000 0.842 87 A HN 0.291 nan 8.150 nan 0.000 0.458 88 R N -0.360 120.113 120.500 -0.046 0.000 2.240 88 R HA 0.194 4.536 4.340 0.003 0.000 0.203 88 R C 1.308 177.580 176.300 -0.045 0.000 1.011 88 R CA 0.473 56.589 56.100 0.026 0.000 1.007 88 R CB -0.135 30.151 30.300 -0.024 0.000 0.911 88 R HN 0.502 nan 8.270 nan 0.000 0.468 89 L N -0.551 120.493 121.223 -0.298 0.000 2.202 89 L HA 0.074 4.416 4.340 0.003 0.000 0.205 89 L C 0.639 177.326 176.870 -0.305 0.000 1.083 89 L CA 0.554 55.048 54.840 -0.576 0.000 0.790 89 L CB 0.109 41.290 42.059 -1.464 0.000 0.942 89 L HN 0.020 nan 8.230 nan 0.000 0.452 90 D N -0.932 119.402 120.400 -0.111 0.000 2.460 90 D HA 0.112 4.753 4.640 0.003 0.000 0.268 90 D C 0.981 177.397 176.300 0.194 0.000 1.153 90 D CA -0.186 53.905 54.000 0.151 0.000 0.929 90 D CB 0.477 41.472 40.800 0.325 0.000 1.015 90 D HN 0.241 nan 8.370 nan 0.000 0.502 91 H N 1.182 120.292 119.070 0.066 0.000 2.319 91 H HA -0.097 4.461 4.556 0.002 0.000 0.299 91 H C 1.168 176.532 175.328 0.061 0.000 1.092 91 H CA 1.031 57.108 56.048 0.048 0.000 1.302 91 H CB 0.682 30.468 29.762 0.040 0.000 1.373 91 H HN 0.433 nan 8.280 nan 0.000 0.497 92 E N 0.434 120.757 120.200 0.205 0.000 2.267 92 E HA -0.120 4.232 4.350 0.003 0.000 0.197 92 E C 2.031 178.705 176.600 0.124 0.000 0.998 92 E CA 1.039 57.521 56.400 0.137 0.000 0.830 92 E CB 0.075 29.843 29.700 0.115 0.000 0.751 92 E HN 0.336 nan 8.360 nan 0.000 0.491 93 S N -0.121 115.668 115.700 0.149 0.000 2.470 93 S HA -0.031 4.441 4.470 0.003 0.000 0.222 93 S C 2.090 176.763 174.600 0.123 0.000 1.024 93 S CA 0.021 58.305 58.200 0.140 0.000 0.931 93 S CB 0.182 63.491 63.200 0.182 0.000 0.791 93 S HN 0.034 nan 8.310 nan 0.000 0.513 94 V N 3.181 123.166 119.914 0.120 0.000 2.240 94 V HA -0.302 3.820 4.120 0.003 0.000 0.257 94 V C -0.503 175.654 176.094 0.105 0.000 1.067 94 V CA 2.503 64.860 62.300 0.096 0.000 1.067 94 V CB -1.977 29.889 31.823 0.071 0.000 0.683 94 V HN 0.314 nan 8.190 nan 0.000 0.461 95 P HA -0.272 nan 4.420 nan 0.000 0.216 95 P C 1.790 179.175 177.300 0.141 0.000 1.167 95 P CA 2.248 65.430 63.100 0.136 0.000 0.933 95 P CB -0.137 31.610 31.700 0.079 0.000 0.793 96 Q N -0.657 119.207 119.800 0.106 0.000 2.045 96 Q HA -0.204 4.137 4.340 0.003 0.000 0.206 96 Q C 2.032 178.089 176.000 0.094 0.000 0.991 96 Q CA 1.664 57.524 55.803 0.096 0.000 0.851 96 Q CB -1.485 27.301 28.738 0.079 0.000 0.911 96 Q HN 0.065 nan 8.270 nan 0.000 0.418 97 L N -0.180 121.103 121.223 0.099 0.000 2.089 97 L HA -0.188 4.154 4.340 0.003 0.000 0.213 97 L C 2.018 178.928 176.870 0.066 0.000 1.079 97 L CA 1.782 56.678 54.840 0.093 0.000 0.758 97 L CB -0.408 41.712 42.059 0.102 0.000 0.891 97 L HN 0.430 nan 8.230 nan 0.000 0.433 98 I N -1.036 119.574 120.570 0.066 0.000 2.193 98 I HA -0.238 3.934 4.170 0.003 0.000 0.240 98 I C 2.055 178.172 176.117 -0.000 0.000 1.084 98 I CA 1.272 62.579 61.300 0.012 0.000 1.365 98 I CB -0.520 37.493 38.000 0.021 0.000 1.064 98 I HN 0.200 nan 8.210 nan 0.000 0.410 99 D N 1.181 121.623 120.400 0.070 0.000 2.133 99 D HA -0.205 4.436 4.640 0.003 0.000 0.192 99 D C 1.903 178.211 176.300 0.013 0.000 1.001 99 D CA 1.279 55.310 54.000 0.052 0.000 0.844 99 D CB -0.384 40.491 40.800 0.125 0.000 0.944 99 D HN 0.253 nan 8.370 nan 0.000 0.447 100 N N 0.129 118.849 118.700 0.033 0.000 2.043 100 N HA -0.145 4.597 4.740 0.003 0.000 0.193 100 N C 1.887 177.404 175.510 0.011 0.000 1.037 100 N CA 0.499 53.564 53.050 0.025 0.000 0.851 100 N CB -0.664 37.849 38.487 0.042 0.000 1.027 100 N HN 0.177 nan 8.380 nan 0.000 0.422 101 L N 1.681 122.913 121.223 0.015 0.000 1.990 101 L HA -0.119 4.222 4.340 0.003 0.000 0.213 101 L C 2.175 179.037 176.870 -0.013 0.000 1.072 101 L CA 1.453 56.302 54.840 0.014 0.000 0.755 101 L CB -0.866 41.212 42.059 0.030 0.000 0.889 101 L HN 0.140 nan 8.230 nan 0.000 0.432 102 L N -1.101 120.093 121.223 -0.049 0.000 2.043 102 L HA -0.265 4.076 4.340 0.003 0.000 0.212 102 L C 2.740 179.554 176.870 -0.094 0.000 1.075 102 L CA 1.651 56.436 54.840 -0.092 0.000 0.752 102 L CB -1.008 40.929 42.059 -0.203 0.000 0.891 102 L HN 0.472 nan 8.230 nan 0.000 0.432 103 S N -0.105 115.555 115.700 -0.067 0.000 2.359 103 S HA -0.190 4.281 4.470 0.003 0.000 0.222 103 S C 2.023 176.598 174.600 -0.041 0.000 1.038 103 S CA 1.726 59.895 58.200 -0.051 0.000 1.051 103 S CB -0.295 62.892 63.200 -0.021 0.000 0.944 103 S HN 0.179 nan 8.310 nan 0.000 0.433 104 V N 3.314 123.214 119.914 -0.023 0.000 2.278 104 V HA -0.231 3.891 4.120 0.003 0.000 0.251 104 V C 2.867 178.940 176.094 -0.035 0.000 1.062 104 V CA 2.384 64.678 62.300 -0.010 0.000 1.038 104 V CB -0.973 30.855 31.823 0.009 0.000 0.646 104 V HN 0.475 nan 8.190 nan 0.000 0.447 105 R N 0.070 120.521 120.500 -0.083 0.000 2.103 105 R HA -0.198 4.144 4.340 0.003 0.000 0.234 105 R C 2.355 178.584 176.300 -0.118 0.000 1.132 105 R CA 2.690 58.696 56.100 -0.157 0.000 0.925 105 R CB -1.076 29.040 30.300 -0.306 0.000 0.842 105 R HN 0.613 nan 8.270 nan 0.000 0.430 106 T N 2.118 116.608 114.554 -0.107 0.000 2.516 106 T HA -0.184 4.167 4.350 0.003 0.000 0.261 106 T C 1.726 176.394 174.700 -0.053 0.000 1.130 106 T CA 1.804 63.867 62.100 -0.061 0.000 1.193 106 T CB -0.659 68.159 68.868 -0.082 0.000 0.864 106 T HN 0.416 nan 8.240 nan 0.000 0.410 107 N N 0.990 119.670 118.700 -0.034 0.000 2.091 107 N HA -0.087 4.655 4.740 0.003 0.000 0.193 107 N C 2.014 177.501 175.510 -0.037 0.000 1.021 107 N CA 1.264 54.318 53.050 0.006 0.000 0.862 107 N CB -0.380 38.122 38.487 0.026 0.000 1.018 107 N HN 0.378 nan 8.380 nan 0.000 0.429 108 I N 1.244 121.778 120.570 -0.060 0.000 2.233 108 I HA -0.231 3.941 4.170 0.003 0.000 0.243 108 I C 2.549 178.412 176.117 -0.422 0.000 1.093 108 I CA 0.872 62.117 61.300 -0.092 0.000 1.380 108 I CB -0.248 37.790 38.000 0.064 0.000 1.067 108 I HN 0.183 nan 8.210 nan 0.000 0.413 109 S N 0.377 115.768 115.700 -0.514 0.000 2.374 109 S HA -0.273 4.198 4.470 0.003 0.000 0.227 109 S C 2.125 176.106 174.600 -1.031 0.000 1.037 109 S CA 1.980 59.441 58.200 -1.232 0.000 1.024 109 S CB -1.480 61.594 63.200 -0.209 0.000 0.861 109 S HN 0.621 nan 8.310 nan 0.000 0.456 110 T N 1.370 115.672 114.554 -0.421 0.000 2.699 110 T HA -0.091 4.260 4.350 0.003 0.000 0.268 110 T C 1.795 176.293 174.700 -0.337 0.000 1.036 110 T CA 1.426 63.379 62.100 -0.245 0.000 1.147 110 T CB -1.041 67.867 68.868 0.065 0.000 0.862 110 T HN 0.481 nan 8.240 nan 0.000 0.446 111 I N 1.638 121.980 120.570 -0.381 0.000 2.052 111 I HA -0.152 4.020 4.170 0.003 0.000 0.235 111 I C 2.533 178.411 176.117 -0.398 0.000 1.046 111 I CA 2.422 63.521 61.300 -0.335 0.000 1.308 111 I CB -0.615 37.193 38.000 -0.320 0.000 1.031 111 I HN 0.368 nan 8.210 nan 0.000 0.395 112 F N 0.456 120.115 119.950 -0.485 0.000 2.325 112 F HA 0.030 4.560 4.527 0.005 0.000 0.299 112 F C 2.133 177.777 175.800 -0.259 0.000 1.090 112 F CA 0.714 58.447 58.000 -0.445 0.000 1.392 112 F CB -1.317 37.325 39.000 -0.597 0.000 1.053 112 F HN -0.047 nan 8.300 nan 0.000 0.521 113 I N 0.656 121.043 120.570 -0.305 0.000 2.202 113 I HA -0.215 3.956 4.170 0.003 0.000 0.242 113 I C 2.729 178.521 176.117 -0.542 0.000 1.091 113 I CA 1.304 62.399 61.300 -0.342 0.000 1.368 113 I CB -0.455 37.259 38.000 -0.477 0.000 1.058 113 I HN 0.069 nan 8.210 nan 0.000 0.410 114 R N 0.012 120.271 120.500 -0.401 0.000 2.091 114 R HA -0.144 4.197 4.340 0.003 0.000 0.238 114 R C 2.358 178.596 176.300 -0.103 0.000 1.136 114 R CA 2.042 57.980 56.100 -0.270 0.000 0.959 114 R CB -0.588 29.621 30.300 -0.151 0.000 0.856 114 R HN 0.343 nan 8.270 nan 0.000 0.437 115 T N 0.795 115.310 114.554 -0.063 0.000 2.622 115 T HA -0.185 4.166 4.350 0.003 0.000 0.266 115 T C 1.925 176.681 174.700 0.094 0.000 1.047 115 T CA 1.585 63.701 62.100 0.026 0.000 1.159 115 T CB -0.423 68.476 68.868 0.052 0.000 0.863 115 T HN 0.411 nan 8.240 nan 0.000 0.422 116 A N 1.173 124.073 122.820 0.134 0.000 1.997 116 A HA -0.141 4.180 4.320 0.003 0.000 0.221 116 A C 1.918 179.718 177.584 0.360 0.000 1.172 116 A CA 1.650 53.835 52.037 0.246 0.000 0.645 116 A CB -1.002 18.155 19.000 0.260 0.000 0.813 116 A HN 0.469 nan 8.150 nan 0.000 0.454 117 F N -0.998 118.972 119.950 0.033 0.000 2.407 117 F HA 0.057 4.585 4.527 0.001 0.000 0.299 117 F C 2.343 178.138 175.800 -0.009 0.000 1.097 117 F CA 1.041 59.046 58.000 0.008 0.000 1.422 117 F CB -0.515 38.484 39.000 -0.002 0.000 1.067 117 F HN 0.158 nan 8.300 nan 0.000 0.539 118 R N -0.291 120.314 120.500 0.174 0.000 2.074 118 R HA 0.045 4.387 4.340 0.003 0.000 0.218 118 R C 2.256 178.535 176.300 -0.034 0.000 1.137 118 R CA 0.772 56.907 56.100 0.059 0.000 0.998 118 R CB -0.295 30.028 30.300 0.038 0.000 0.895 118 R HN -0.009 nan 8.270 nan 0.000 0.442 119 Q N -0.268 119.476 119.800 -0.093 0.000 2.123 119 Q HA -0.019 4.323 4.340 0.003 0.000 0.199 119 Q C 0.114 175.690 176.000 -0.706 0.000 0.966 119 Q CA 1.309 56.870 55.803 -0.404 0.000 0.845 119 Q CB 0.339 28.825 28.738 -0.419 0.000 0.907 119 Q HN 0.504 nan 8.270 nan 0.000 0.439 120 H N -1.656 117.460 119.070 0.078 0.000 2.712 120 H HA 0.228 4.786 4.556 0.004 0.000 0.226 120 H C -1.913 173.444 175.328 0.048 0.000 1.422 120 H CA -1.584 54.498 56.048 0.057 0.000 1.270 120 H CB 1.126 30.925 29.762 0.061 0.000 1.891 120 H HN 0.019 nan 8.280 nan 0.000 0.518 121 P HA -0.221 nan 4.420 nan 0.000 0.216 121 P C 1.628 178.915 177.300 -0.023 0.000 1.157 121 P CA 1.722 64.814 63.100 -0.014 0.000 0.880 121 P CB 0.336 31.997 31.700 -0.065 0.000 0.791 122 D N 0.073 120.479 120.400 0.009 0.000 2.133 122 D HA -0.245 4.397 4.640 0.003 0.000 0.192 122 D C 1.800 178.104 176.300 0.007 0.000 1.001 122 D CA 1.710 55.711 54.000 0.002 0.000 0.844 122 D CB -0.701 40.113 40.800 0.023 0.000 0.944 122 D HN 0.127 nan 8.370 nan 0.000 0.447 123 K N 1.165 121.595 120.400 0.050 0.000 2.007 123 K HA 0.096 4.417 4.320 0.003 0.000 0.206 123 K C 2.270 178.888 176.600 0.030 0.000 1.047 123 K CA 1.685 57.992 56.287 0.034 0.000 0.937 123 K CB -0.791 31.735 32.500 0.044 0.000 0.718 123 K HN 0.130 nan 8.250 nan 0.000 0.438 124 A N 0.748 123.611 122.820 0.071 0.000 1.986 124 A HA -0.232 4.090 4.320 0.003 0.000 0.220 124 A C 2.000 179.575 177.584 -0.016 0.000 1.171 124 A CA 1.704 53.792 52.037 0.086 0.000 0.640 124 A CB -0.538 18.590 19.000 0.214 0.000 0.811 124 A HN 0.390 nan 8.150 nan 0.000 0.451 125 Q N -0.958 118.799 119.800 -0.072 0.000 2.245 125 Q HA -0.122 4.219 4.340 0.003 0.000 0.201 125 Q C 1.878 177.835 176.000 -0.072 0.000 0.955 125 Q CA 1.387 57.128 55.803 -0.103 0.000 0.870 125 Q CB -0.119 28.549 28.738 -0.117 0.000 0.945 125 Q HN 0.934 nan 8.270 nan 0.000 0.461 126 E N -0.034 120.135 120.200 -0.052 0.000 2.208 126 E HA -0.089 4.262 4.350 0.003 0.000 0.193 126 E C 1.758 178.323 176.600 -0.060 0.000 0.988 126 E CA 0.529 56.899 56.400 -0.050 0.000 0.828 126 E CB 0.413 30.089 29.700 -0.039 0.000 0.763 126 E HN 0.052 nan 8.360 nan 0.000 0.478 127 V N 0.934 120.813 119.914 -0.058 0.000 2.331 127 V HA -0.170 3.952 4.120 0.003 0.000 0.242 127 V C 2.305 178.325 176.094 -0.124 0.000 1.034 127 V CA 1.088 63.339 62.300 -0.081 0.000 1.027 127 V CB -0.346 31.439 31.823 -0.062 0.000 0.667 127 V HN 0.318 nan 8.190 nan 0.000 0.457 128 L N 0.554 121.710 121.223 -0.112 0.000 2.349 128 L HA -0.169 4.173 4.340 0.003 0.000 0.220 128 L C 2.569 179.377 176.870 -0.103 0.000 1.130 128 L CA 1.166 55.926 54.840 -0.133 0.000 0.791 128 L CB -0.727 41.280 42.059 -0.086 0.000 0.918 128 L HN 0.375 nan 8.230 nan 0.000 0.444 129 A N 0.124 122.891 122.820 -0.088 0.000 1.930 129 A HA -0.187 4.135 4.320 0.003 0.000 0.217 129 A C 2.420 179.958 177.584 -0.075 0.000 1.175 129 A CA 1.859 53.856 52.037 -0.067 0.000 0.627 129 A CB -0.854 18.109 19.000 -0.062 0.000 0.815 129 A HN 0.497 nan 8.150 nan 0.000 0.443 130 T N -2.206 112.282 114.554 -0.110 0.000 3.077 130 T HA 0.114 4.466 4.350 0.003 0.000 0.269 130 T C 1.678 176.278 174.700 -0.166 0.000 1.146 130 T CA 1.301 63.326 62.100 -0.124 0.000 1.091 130 T CB -0.477 68.307 68.868 -0.140 0.000 0.892 130 T HN 0.554 nan 8.240 nan 0.000 0.533 131 A N 2.454 125.168 122.820 -0.176 0.000 1.940 131 A HA -0.064 4.258 4.320 0.003 0.000 0.219 131 A C 1.571 179.125 177.584 -0.050 0.000 1.176 131 A CA 0.946 52.876 52.037 -0.178 0.000 0.631 131 A CB -0.506 18.476 19.000 -0.031 0.000 0.814 131 A HN 0.649 nan 8.150 nan 0.000 0.446 132 N N -0.525 118.181 118.700 0.010 0.000 2.366 132 N HA 0.274 5.015 4.740 0.003 0.000 0.277 132 N C -0.260 175.250 175.510 0.001 0.000 1.275 132 N CA -0.217 52.859 53.050 0.044 0.000 0.964 132 N CB -0.157 38.355 38.487 0.041 0.000 1.167 132 N HN 0.155 nan 8.380 nan 0.000 0.568 133 E N -0.589 119.624 120.200 0.021 0.000 2.272 133 E HA -0.141 4.210 4.350 0.003 0.000 0.160 133 E C -1.356 175.246 176.600 0.003 0.000 1.627 133 E CA 0.490 56.898 56.400 0.014 0.000 0.641 133 E CB -0.781 28.918 29.700 -0.001 0.000 1.060 133 E HN 0.319 nan 8.360 nan 0.000 0.324 134 V N 0.280 120.213 119.914 0.032 0.000 2.891 134 V HA 0.759 4.881 4.120 0.003 0.000 0.304 134 V C -0.276 175.904 176.094 0.143 0.000 1.171 134 V CA -0.246 62.077 62.300 0.038 0.000 0.943 134 V CB 2.019 33.799 31.823 -0.071 0.000 1.037 134 V HN 0.627 nan 8.190 nan 0.000 0.427 135 A N 3.606 126.522 122.820 0.160 0.000 2.492 135 A HA 0.252 4.573 4.320 0.003 0.000 0.236 135 A C 0.528 178.350 177.584 0.396 0.000 1.078 135 A CA 0.753 52.945 52.037 0.259 0.000 0.773 135 A CB -0.029 19.070 19.000 0.164 0.000 1.023 135 A HN 1.043 nan 8.150 nan 0.000 0.504 136 D N -0.432 120.198 120.400 0.384 0.000 2.561 136 D HA 0.239 4.881 4.640 0.003 0.000 0.232 136 D C -0.571 175.686 176.300 -0.072 0.000 1.198 136 D CA 0.199 54.273 54.000 0.124 0.000 0.826 136 D CB -0.329 40.466 40.800 -0.008 0.000 0.992 136 D HN 0.586 nan 8.370 nan 0.000 0.490 137 H N -0.859 118.232 119.070 0.035 0.000 2.472 137 H HA 0.564 5.121 4.556 0.003 0.000 0.338 137 H C 1.053 176.398 175.328 0.028 0.000 1.133 137 H CA -0.315 55.741 56.048 0.012 0.000 1.216 137 H CB 1.855 31.640 29.762 0.039 0.000 1.497 137 H HN -0.038 nan 8.280 nan 0.000 0.500 138 A N 2.476 125.359 122.820 0.105 0.000 1.848 138 A HA -0.287 4.035 4.320 0.003 0.000 0.217 138 A C 1.840 179.558 177.584 0.223 0.000 1.220 138 A CA 2.167 54.297 52.037 0.155 0.000 0.645 138 A CB -0.637 18.444 19.000 0.135 0.000 0.842 138 A HN 0.909 nan 8.150 nan 0.000 0.451 139 D N -0.198 120.309 120.400 0.178 0.000 2.242 139 D HA -0.305 4.337 4.640 0.003 0.000 0.190 139 D C 2.168 178.569 176.300 0.168 0.000 1.012 139 D CA 2.043 56.136 54.000 0.155 0.000 0.875 139 D CB -0.564 40.299 40.800 0.104 0.000 0.922 139 D HN 0.506 nan 8.370 nan 0.000 0.448 140 A N 1.004 123.933 122.820 0.181 0.000 1.829 140 A HA -0.214 4.108 4.320 0.003 0.000 0.216 140 A C 2.121 179.818 177.584 0.188 0.000 1.207 140 A CA 1.508 53.647 52.037 0.170 0.000 0.622 140 A CB -1.319 17.806 19.000 0.208 0.000 0.846 140 A HN 0.104 nan 8.150 nan 0.000 0.447 141 F N 0.041 119.953 119.950 -0.063 0.000 2.037 141 F HA -0.324 4.205 4.527 0.003 0.000 0.296 141 F C 2.921 178.627 175.800 -0.157 0.000 1.132 141 F CA 1.622 59.467 58.000 -0.258 0.000 1.211 141 F CB -1.181 37.396 39.000 -0.705 0.000 0.951 141 F HN 0.350 nan 8.300 nan 0.000 0.503 142 A N -0.386 122.581 122.820 0.244 0.000 1.916 142 A HA -0.353 3.969 4.320 0.003 0.000 0.224 142 A C 2.239 180.018 177.584 0.324 0.000 1.366 142 A CA 2.506 54.792 52.037 0.415 0.000 0.692 142 A CB -1.074 18.141 19.000 0.358 0.000 0.841 142 A HN 0.499 nan 8.150 nan 0.000 0.480 143 E N -1.021 119.312 120.200 0.222 0.000 2.047 143 E HA -0.154 4.197 4.350 0.003 0.000 0.191 143 E C 2.076 178.797 176.600 0.202 0.000 0.987 143 E CA 1.301 57.830 56.400 0.215 0.000 0.799 143 E CB -0.520 29.261 29.700 0.134 0.000 0.752 143 E HN 0.579 nan 8.360 nan 0.000 0.449 144 L N 2.019 123.279 121.223 0.063 0.000 1.956 144 L HA -0.250 4.092 4.340 0.003 0.000 0.216 144 L C 2.068 178.933 176.870 -0.008 0.000 1.073 144 L CA 2.727 57.526 54.840 -0.068 0.000 0.762 144 L CB -1.033 40.850 42.059 -0.293 0.000 0.889 144 L HN 0.053 nan 8.230 nan 0.000 0.433 145 D N -2.118 118.330 120.400 0.080 0.000 2.126 145 D HA -0.367 4.275 4.640 0.003 0.000 0.190 145 D C 2.175 178.835 176.300 0.601 0.000 1.001 145 D CA 2.173 56.417 54.000 0.407 0.000 0.841 145 D CB -0.494 40.704 40.800 0.664 0.000 0.949 145 D HN 0.563 nan 8.370 nan 0.000 0.446 146 Y N 1.020 121.608 120.300 0.479 0.000 2.145 146 Y HA -0.179 4.372 4.550 0.001 0.000 0.286 146 Y C 2.047 178.132 175.900 0.309 0.000 1.145 146 Y CA 1.930 60.317 58.100 0.479 0.000 1.148 146 Y CB -0.514 38.189 38.460 0.404 0.000 0.981 146 Y HN 0.016 nan 8.280 nan 0.000 0.507 147 N N 0.729 119.560 118.700 0.218 0.000 2.205 147 N HA -0.216 4.526 4.740 0.003 0.000 0.186 147 N C 1.942 177.417 175.510 -0.057 0.000 1.015 147 N CA 1.914 54.984 53.050 0.034 0.000 0.862 147 N CB -0.325 38.209 38.487 0.079 0.000 0.986 147 N HN 0.484 nan 8.380 nan 0.000 0.429 148 I N -0.083 120.459 120.570 -0.046 0.000 2.202 148 I HA -0.241 3.930 4.170 0.003 0.000 0.242 148 I C 1.779 177.841 176.117 -0.092 0.000 1.091 148 I CA 1.108 62.320 61.300 -0.147 0.000 1.368 148 I CB -0.289 37.501 38.000 -0.350 0.000 1.058 148 I HN -0.047 nan 8.210 nan 0.000 0.410 149 F N 0.668 120.624 119.950 0.010 0.000 2.146 149 F HA -0.155 4.373 4.527 0.001 0.000 0.298 149 F C 2.757 178.459 175.800 -0.163 0.000 1.096 149 F CA 1.411 59.447 58.000 0.060 0.000 1.275 149 F CB -0.444 38.621 39.000 0.108 0.000 1.008 149 F HN -0.084 nan 8.300 nan 0.000 0.480 150 R N 0.520 120.916 120.500 -0.174 0.000 2.096 150 R HA -0.097 4.245 4.340 0.003 0.000 0.235 150 R C 2.417 178.685 176.300 -0.053 0.000 1.127 150 R CA 1.443 57.380 56.100 -0.271 0.000 0.968 150 R CB -0.868 29.158 30.300 -0.456 0.000 0.861 150 R HN 0.352 nan 8.270 nan 0.000 0.440 151 G N 1.189 109.967 108.800 -0.036 0.000 2.421 151 G HA2 -0.237 3.724 3.960 0.003 0.000 0.216 151 G HA3 -0.237 3.724 3.960 0.003 0.000 0.216 151 G C 1.448 176.364 174.900 0.027 0.000 1.171 151 G CA 0.806 45.920 45.100 0.022 0.000 0.775 151 G HN 0.252 nan 8.290 nan 0.000 0.543 152 L N 0.707 121.921 121.223 -0.015 0.000 2.083 152 L HA -0.052 4.290 4.340 0.003 0.000 0.209 152 L C 3.427 180.239 176.870 -0.097 0.000 1.083 152 L CA 0.851 55.716 54.840 0.041 0.000 0.752 152 L CB -0.497 41.646 42.059 0.140 0.000 0.899 152 L HN 0.317 nan 8.230 nan 0.000 0.433 153 A N 0.417 122.912 122.820 -0.542 0.000 1.865 153 A HA -0.238 4.084 4.320 0.003 0.000 0.217 153 A C 2.040 179.375 177.584 -0.416 0.000 1.191 153 A CA 1.762 53.170 52.037 -1.047 0.000 0.623 153 A CB -0.951 17.290 19.000 -1.265 0.000 0.826 153 A HN 0.314 nan 8.150 nan 0.000 0.444 154 F N 0.098 119.931 119.950 -0.195 0.000 2.234 154 F HA -0.033 4.493 4.527 -0.001 0.000 0.299 154 F C 2.635 178.409 175.800 -0.043 0.000 1.087 154 F CA 0.869 58.816 58.000 -0.088 0.000 1.340 154 F CB -0.267 38.681 39.000 -0.087 0.000 1.031 154 F HN 0.242 nan 8.300 nan 0.000 0.500 155 A N -0.379 122.523 122.820 0.137 0.000 2.259 155 A HA -0.134 4.187 4.320 0.003 0.000 0.212 155 A C 2.072 179.781 177.584 0.208 0.000 1.178 155 A CA 1.505 53.621 52.037 0.132 0.000 0.734 155 A CB -0.981 18.101 19.000 0.137 0.000 0.774 155 A HN 0.384 nan 8.150 nan 0.000 0.481 156 S N -2.859 112.951 115.700 0.183 0.000 2.535 156 S HA 0.398 4.869 4.470 0.003 0.000 0.214 156 S C 1.499 176.267 174.600 0.279 0.000 0.980 156 S CA 1.007 59.350 58.200 0.238 0.000 0.907 156 S CB -0.015 63.306 63.200 0.202 0.000 0.790 156 S HN 1.758 nan 8.310 nan 0.000 0.510 157 G N 1.776 110.709 108.800 0.222 0.000 2.253 157 G HA2 -0.266 3.696 3.960 0.003 0.000 0.251 157 G HA3 -0.266 3.696 3.960 0.003 0.000 0.251 157 G C 0.125 175.111 174.900 0.144 0.000 0.998 157 G CA 0.124 45.339 45.100 0.191 0.000 0.621 157 G HN 0.561 nan 8.290 nan 0.000 0.524 158 N N 1.552 120.349 118.700 0.163 0.000 3.105 158 N HA 0.437 5.179 4.740 0.003 0.000 0.256 158 N C -1.045 174.460 175.510 -0.007 0.000 1.174 158 N CA -1.750 51.358 53.050 0.097 0.000 1.030 158 N CB 1.151 39.751 38.487 0.187 0.000 1.305 158 N HN 0.085 nan 8.380 nan 0.000 0.509 159 P HA -0.192 nan 4.420 nan 0.000 0.218 159 P C 1.530 178.645 177.300 -0.309 0.000 1.152 159 P CA 1.069 64.086 63.100 -0.139 0.000 0.857 159 P CB 0.344 32.091 31.700 0.077 0.000 0.787 160 I N -2.575 117.847 120.570 -0.248 0.000 2.229 160 I HA -0.330 3.842 4.170 0.003 0.000 0.250 160 I C 2.107 178.011 176.117 -0.356 0.000 1.096 160 I CA 1.845 62.964 61.300 -0.301 0.000 1.358 160 I CB -0.762 37.031 38.000 -0.345 0.000 1.047 160 I HN 0.040 nan 8.210 nan 0.000 0.422 161 Y N 0.646 120.801 120.300 -0.240 0.000 2.242 161 Y HA -0.143 4.410 4.550 0.004 0.000 0.291 161 Y C 2.720 178.325 175.900 -0.492 0.000 1.137 161 Y CA 1.029 58.968 58.100 -0.269 0.000 1.181 161 Y CB -0.895 37.411 38.460 -0.256 0.000 0.989 161 Y HN 0.153 nan 8.280 nan 0.000 0.527 162 G N 0.552 108.926 108.800 -0.710 0.000 2.514 162 G HA2 -0.272 3.689 3.960 0.003 0.000 0.217 162 G HA3 -0.272 3.689 3.960 0.003 0.000 0.217 162 G C 1.621 176.261 174.900 -0.433 0.000 1.198 162 G CA 1.369 45.754 45.100 -1.193 0.000 0.780 162 G HN 0.322 nan 8.290 nan 0.000 0.565 163 L N 0.209 121.273 121.223 -0.264 0.000 2.013 163 L HA -0.130 4.212 4.340 0.003 0.000 0.212 163 L C 2.939 179.793 176.870 -0.025 0.000 1.073 163 L CA 0.947 55.759 54.840 -0.047 0.000 0.753 163 L CB -0.490 41.547 42.059 -0.035 0.000 0.890 163 L HN 0.220 nan 8.230 nan 0.000 0.432 164 I N -0.632 119.904 120.570 -0.057 0.000 2.151 164 I HA -0.337 3.835 4.170 0.003 0.000 0.243 164 I C 2.524 178.657 176.117 0.026 0.000 1.080 164 I CA 1.150 62.451 61.300 0.002 0.000 1.339 164 I CB -0.295 37.730 38.000 0.041 0.000 1.039 164 I HN 0.283 nan 8.210 nan 0.000 0.409 165 L N 0.841 122.054 121.223 -0.017 0.000 2.079 165 L HA -0.218 4.124 4.340 0.003 0.000 0.210 165 L C 2.271 179.252 176.870 0.185 0.000 1.081 165 L CA 1.830 56.683 54.840 0.021 0.000 0.752 165 L CB -1.527 40.454 42.059 -0.131 0.000 0.896 165 L HN 0.362 nan 8.230 nan 0.000 0.433 166 N N 0.158 118.957 118.700 0.166 0.000 2.120 166 N HA -0.138 4.603 4.740 0.003 0.000 0.188 166 N C 1.799 177.397 175.510 0.147 0.000 1.024 166 N CA 1.516 54.699 53.050 0.222 0.000 0.852 166 N CB -0.504 38.087 38.487 0.174 0.000 1.003 166 N HN 0.370 nan 8.380 nan 0.000 0.424 167 G N 0.335 109.193 108.800 0.097 0.000 2.470 167 G HA2 -0.167 3.794 3.960 0.003 0.000 0.220 167 G HA3 -0.167 3.794 3.960 0.003 0.000 0.220 167 G C 1.480 176.424 174.900 0.073 0.000 1.121 167 G CA 0.372 45.513 45.100 0.069 0.000 0.766 167 G HN 0.264 nan 8.290 nan 0.000 0.553 168 M N -0.482 119.178 119.600 0.100 0.000 2.501 168 M HA 0.195 4.677 4.480 0.003 0.000 0.261 168 M C 2.268 178.650 176.300 0.136 0.000 1.129 168 M CA 0.312 55.673 55.300 0.102 0.000 1.126 168 M CB 0.094 32.730 32.600 0.058 0.000 1.359 168 M HN 0.107 nan 8.290 nan 0.000 0.471 169 K N 1.073 121.540 120.400 0.112 0.000 2.015 169 K HA -0.216 4.105 4.320 0.003 0.000 0.220 169 K C 1.798 178.352 176.600 -0.076 0.000 1.055 169 K CA 2.113 58.304 56.287 -0.160 0.000 0.951 169 K CB -0.700 31.587 32.500 -0.354 0.000 0.725 169 K HN 0.391 nan 8.250 nan 0.000 0.449 170 G N 1.780 110.558 108.800 -0.036 0.000 2.875 170 G HA2 -0.364 3.597 3.960 0.003 0.000 0.227 170 G HA3 -0.364 3.597 3.960 0.003 0.000 0.227 170 G C 1.315 176.216 174.900 0.002 0.000 1.259 170 G CA 1.481 46.571 45.100 -0.016 0.000 0.780 170 G HN 0.401 nan 8.290 nan 0.000 0.685 171 L N -0.733 120.503 121.223 0.021 0.000 2.083 171 L HA -0.003 4.339 4.340 0.003 0.000 0.209 171 L C 2.502 179.375 176.870 0.004 0.000 1.083 171 L CA 1.883 56.727 54.840 0.006 0.000 0.752 171 L CB -0.972 41.093 42.059 0.010 0.000 0.899 171 L HN 0.408 nan 8.230 nan 0.000 0.433 172 Y N 0.722 120.988 120.300 -0.056 0.000 2.053 172 Y HA -0.353 4.199 4.550 0.003 0.000 0.277 172 Y C 2.681 178.564 175.900 -0.028 0.000 1.159 172 Y CA 2.802 60.873 58.100 -0.048 0.000 1.125 172 Y CB -1.020 37.466 38.460 0.043 0.000 0.969 172 Y HN 0.430 nan 8.280 nan 0.000 0.492 173 T N -0.364 114.187 114.554 -0.006 0.000 2.635 173 T HA -0.311 4.040 4.350 0.003 0.000 0.267 173 T C 2.044 176.732 174.700 -0.020 0.000 1.040 173 T CA 1.746 63.836 62.100 -0.017 0.000 1.156 173 T CB -0.752 68.108 68.868 -0.012 0.000 0.863 173 T HN 0.379 nan 8.240 nan 0.000 0.430 174 R N 1.096 121.587 120.500 -0.015 0.000 2.113 174 R HA -0.110 4.231 4.340 0.003 0.000 0.244 174 R C 2.516 178.817 176.300 0.001 0.000 1.142 174 R CA 1.873 57.990 56.100 0.029 0.000 0.953 174 R CB -0.620 29.677 30.300 -0.005 0.000 0.860 174 R HN 0.523 nan 8.270 nan 0.000 0.438 175 I N -0.145 120.312 120.570 -0.189 0.000 2.286 175 I HA -0.165 4.006 4.170 0.003 0.000 0.248 175 I C 2.482 178.385 176.117 -0.357 0.000 1.115 175 I CA 1.339 62.394 61.300 -0.408 0.000 1.392 175 I CB -0.593 37.041 38.000 -0.610 0.000 1.065 175 I HN 0.412 nan 8.210 nan 0.000 0.418 176 G N 0.755 109.398 108.800 -0.261 0.000 2.414 176 G HA2 -0.196 3.766 3.960 0.003 0.000 0.215 176 G HA3 -0.196 3.766 3.960 0.003 0.000 0.215 176 G C 1.764 176.768 174.900 0.175 0.000 1.188 176 G CA 0.252 45.293 45.100 -0.098 0.000 0.783 176 G HN 0.258 nan 8.290 nan 0.000 0.537 177 R N -0.537 120.087 120.500 0.206 0.000 2.170 177 R HA -0.131 4.211 4.340 0.003 0.000 0.242 177 R C 2.242 178.641 176.300 0.165 0.000 1.145 177 R CA 1.554 57.780 56.100 0.210 0.000 0.984 177 R CB -0.306 30.090 30.300 0.159 0.000 0.869 177 R HN 0.486 nan 8.270 nan 0.000 0.455 178 H N -1.923 117.202 119.070 0.091 0.000 2.370 178 H HA -0.056 4.502 4.556 0.002 0.000 0.304 178 H C 1.498 176.948 175.328 0.203 0.000 1.055 178 H CA 1.172 57.313 56.048 0.156 0.000 1.373 178 H CB -0.357 29.545 29.762 0.233 0.000 1.423 178 H HN 0.155 nan 8.280 nan 0.000 0.533 179 Y N 0.554 120.919 120.300 0.108 0.000 2.145 179 Y HA -0.180 4.371 4.550 0.002 0.000 0.286 179 Y C 1.341 177.188 175.900 -0.088 0.000 1.145 179 Y CA 1.350 59.439 58.100 -0.018 0.000 1.148 179 Y CB -0.761 37.455 38.460 -0.406 0.000 0.981 179 Y HN 0.134 nan 8.280 nan 0.000 0.507 180 F N -0.107 119.839 119.950 -0.006 0.000 2.773 180 F HA 0.016 4.544 4.527 0.002 0.000 0.299 180 F C 2.213 177.901 175.800 -0.187 0.000 1.204 180 F CA 0.162 58.057 58.000 -0.175 0.000 1.454 180 F CB -0.243 38.764 39.000 0.012 0.000 1.117 180 F HN 0.203 nan 8.300 nan 0.000 0.590 181 A N -0.430 122.410 122.820 0.033 0.000 2.016 181 A HA -0.120 4.202 4.320 0.003 0.000 0.217 181 A C 1.301 178.841 177.584 -0.073 0.000 1.162 181 A CA 0.323 52.352 52.037 -0.014 0.000 0.662 181 A CB -0.377 18.623 19.000 -0.001 0.000 0.812 181 A HN 0.285 nan 8.150 nan 0.000 0.450 182 N N 0.181 118.815 118.700 -0.111 0.000 2.513 182 N HA 0.123 4.865 4.740 0.003 0.000 0.268 182 N C -2.113 173.298 175.510 -0.165 0.000 1.180 182 N CA -1.453 51.517 53.050 -0.134 0.000 0.948 182 N CB 1.377 39.768 38.487 -0.160 0.000 1.083 182 N HN -0.078 nan 8.380 nan 0.000 0.455 183 P HA -0.074 nan 4.420 nan 0.000 0.214 183 P C 0.915 178.147 177.300 -0.114 0.000 1.162 183 P CA 1.079 64.099 63.100 -0.133 0.000 0.874 183 P CB 0.209 31.853 31.700 -0.094 0.000 0.784 184 E N -0.460 119.690 120.200 -0.083 0.000 2.233 184 E HA -0.266 4.085 4.350 0.003 0.000 0.199 184 E C 1.753 178.323 176.600 -0.050 0.000 1.004 184 E CA 1.281 57.652 56.400 -0.048 0.000 0.819 184 E CB -0.384 29.296 29.700 -0.033 0.000 0.738 184 E HN 0.108 nan 8.360 nan 0.000 0.478 185 A N 0.713 123.442 122.820 -0.152 0.000 1.874 185 A HA -0.084 4.237 4.320 0.003 0.000 0.214 185 A C 2.065 179.679 177.584 0.049 0.000 1.189 185 A CA 0.989 52.893 52.037 -0.222 0.000 0.615 185 A CB -0.273 18.171 19.000 -0.927 0.000 0.830 185 A HN 0.121 nan 8.150 nan 0.000 0.443 186 R N -0.453 120.003 120.500 -0.074 0.000 2.103 186 R HA -0.136 4.206 4.340 0.003 0.000 0.242 186 R C 2.626 178.974 176.300 0.079 0.000 1.142 186 R CA 1.580 57.535 56.100 -0.243 0.000 0.960 186 R CB -0.410 29.468 30.300 -0.704 0.000 0.858 186 R HN 0.555 nan 8.270 nan 0.000 0.439 187 S N 0.785 116.506 115.700 0.036 0.000 2.348 187 S HA -0.132 4.340 4.470 0.003 0.000 0.221 187 S C 1.913 176.572 174.600 0.099 0.000 1.033 187 S CA 1.042 59.286 58.200 0.072 0.000 1.010 187 S CB -0.228 62.995 63.200 0.039 0.000 0.891 187 S HN 0.211 nan 8.310 nan 0.000 0.442 188 L N 1.947 123.250 121.223 0.134 0.000 2.013 188 L HA -0.078 4.264 4.340 0.003 0.000 0.212 188 L C 2.512 179.464 176.870 0.135 0.000 1.073 188 L CA 2.292 57.242 54.840 0.183 0.000 0.753 188 L CB -1.311 40.911 42.059 0.272 0.000 0.890 188 L HN 0.369 nan 8.230 nan 0.000 0.432 189 A N -0.524 122.402 122.820 0.176 0.000 1.841 189 A HA -0.239 4.083 4.320 0.003 0.000 0.216 189 A C 2.242 179.416 177.584 -0.684 0.000 1.199 189 A CA 2.209 54.089 52.037 -0.262 0.000 0.621 189 A CB -1.139 17.943 19.000 0.138 0.000 0.835 189 A HN 0.487 nan 8.150 nan 0.000 0.445 190 L N -0.712 120.384 121.223 -0.212 0.000 2.011 190 L HA -0.323 4.018 4.340 0.003 0.000 0.225 190 L C 2.850 179.459 176.870 -0.435 0.000 1.084 190 L CA 1.740 56.433 54.840 -0.244 0.000 0.791 190 L CB -1.321 40.677 42.059 -0.102 0.000 0.898 190 L HN 0.563 nan 8.230 nan 0.000 0.440 191 G N -0.452 108.220 108.800 -0.213 0.000 2.553 191 G HA2 -0.383 3.579 3.960 0.003 0.000 0.218 191 G HA3 -0.383 3.579 3.960 0.003 0.000 0.218 191 G C 1.405 176.257 174.900 -0.081 0.000 1.195 191 G CA 1.113 46.163 45.100 -0.083 0.000 0.779 191 G HN 0.365 nan 8.290 nan 0.000 0.577 192 F N 0.955 120.704 119.950 -0.335 0.000 2.147 192 F HA -0.153 4.376 4.527 0.002 0.000 0.301 192 F C 2.468 178.118 175.800 -0.250 0.000 1.084 192 F CA 1.404 59.164 58.000 -0.400 0.000 1.268 192 F CB -0.445 37.990 39.000 -0.941 0.000 1.009 192 F HN 0.336 nan 8.300 nan 0.000 0.486 193 Y N -0.763 119.354 120.300 -0.305 0.000 2.092 193 Y HA -0.244 4.308 4.550 0.003 0.000 0.282 193 Y C 2.778 178.582 175.900 -0.160 0.000 1.126 193 Y CA 1.510 59.404 58.100 -0.344 0.000 1.111 193 Y CB -1.098 37.219 38.460 -0.240 0.000 0.987 193 Y HN 0.094 nan 8.280 nan 0.000 0.489 194 H N -0.100 118.993 119.070 0.038 0.000 2.289 194 H HA -0.236 4.322 4.556 0.002 0.000 0.296 194 H C 2.218 177.523 175.328 -0.037 0.000 1.091 194 H CA 1.432 57.479 56.048 -0.002 0.000 1.274 194 H CB -0.119 29.654 29.762 0.018 0.000 1.364 194 H HN 0.072 nan 8.280 nan 0.000 0.490 195 K N 1.504 121.956 120.400 0.086 0.000 2.044 195 K HA -0.153 4.169 4.320 0.003 0.000 0.210 195 K C 2.097 178.694 176.600 -0.004 0.000 1.049 195 K CA 1.225 57.533 56.287 0.036 0.000 0.927 195 K CB -0.550 31.975 32.500 0.043 0.000 0.713 195 K HN 0.245 nan 8.250 nan 0.000 0.443 196 L N 0.160 121.325 121.223 -0.097 0.000 1.989 196 L HA -0.217 4.124 4.340 0.003 0.000 0.211 196 L C 2.586 179.457 176.870 0.000 0.000 1.071 196 L CA 1.894 56.717 54.840 -0.028 0.000 0.749 196 L CB -0.855 41.089 42.059 -0.192 0.000 0.890 196 L HN 0.391 nan 8.230 nan 0.000 0.431 197 S N -0.615 115.051 115.700 -0.056 0.000 2.383 197 S HA -0.215 4.256 4.470 0.003 0.000 0.229 197 S C 2.011 176.525 174.600 -0.142 0.000 1.030 197 S CA 1.330 59.453 58.200 -0.129 0.000 1.002 197 S CB -0.058 63.101 63.200 -0.068 0.000 0.829 197 S HN 0.462 nan 8.310 nan 0.000 0.467 198 A N 1.715 124.494 122.820 -0.069 0.000 1.832 198 A HA 0.065 4.387 4.320 0.003 0.000 0.214 198 A C 2.192 179.736 177.584 -0.068 0.000 1.200 198 A CA 1.481 53.483 52.037 -0.058 0.000 0.610 198 A CB -1.090 17.901 19.000 -0.015 0.000 0.842 198 A HN 0.549 nan 8.150 nan 0.000 0.444 199 L N -0.675 120.536 121.223 -0.020 0.000 2.064 199 L HA -0.340 4.002 4.340 0.003 0.000 0.216 199 L C 2.864 179.690 176.870 -0.074 0.000 1.077 199 L CA 1.765 56.621 54.840 0.027 0.000 0.766 199 L CB -0.850 41.304 42.059 0.159 0.000 0.890 199 L HN 0.703 nan 8.230 nan 0.000 0.435 200 C N -1.038 118.055 119.300 -0.345 0.000 2.436 200 C HA -0.162 4.299 4.460 0.003 0.000 0.277 200 C C 3.249 178.039 174.990 -0.332 0.000 1.241 200 C CA 1.456 60.050 59.018 -0.706 0.000 1.721 200 C CB -0.426 26.561 27.740 -1.256 0.000 2.043 200 C HN 0.517 nan 8.230 nan 0.000 0.472 201 S N 0.224 115.780 115.700 -0.241 0.000 2.351 201 S HA -0.181 4.291 4.470 0.003 0.000 0.220 201 S C 1.518 176.061 174.600 -0.095 0.000 1.035 201 S CA 1.824 59.936 58.200 -0.146 0.000 1.031 201 S CB -0.462 62.669 63.200 -0.114 0.000 0.928 201 S HN 0.741 nan 8.310 nan 0.000 0.433 202 E N 0.215 120.373 120.200 -0.071 0.000 2.515 202 E HA 0.074 4.425 4.350 0.003 0.000 0.201 202 E C 1.178 177.764 176.600 -0.023 0.000 1.071 202 E CA 0.291 56.669 56.400 -0.037 0.000 0.880 202 E CB -0.361 29.328 29.700 -0.018 0.000 0.828 202 E HN 0.594 nan 8.360 nan 0.000 0.540 203 G N 1.375 110.153 108.800 -0.036 0.000 2.258 203 G HA2 -0.373 3.588 3.960 0.003 0.000 0.274 203 G HA3 -0.373 3.588 3.960 0.003 0.000 0.274 203 G C 0.731 175.648 174.900 0.029 0.000 1.021 203 G CA 0.312 45.409 45.100 -0.006 0.000 0.798 203 G HN 0.452 nan 8.290 nan 0.000 0.507 204 A N -0.506 122.338 122.820 0.041 0.000 2.233 204 A HA 0.486 4.808 4.320 0.003 0.000 0.230 204 A C 1.845 179.486 177.584 0.095 0.000 1.347 204 A CA 1.468 53.541 52.037 0.061 0.000 1.087 204 A CB -1.499 17.537 19.000 0.059 0.000 0.871 204 A HN 2.086 nan 8.150 nan 0.000 0.519 205 H N -1.905 117.229 119.070 0.107 0.000 2.486 205 H HA -0.282 4.276 4.556 0.003 0.000 0.289 205 H C 1.586 176.966 175.328 0.087 0.000 1.129 205 H CA 2.881 59.003 56.048 0.125 0.000 1.166 205 H CB -1.214 28.602 29.762 0.092 0.000 1.346 205 H HN 0.868 nan 8.280 nan 0.000 0.509 206 D N -0.430 120.012 120.400 0.069 0.000 2.328 206 D HA 0.167 4.809 4.640 0.003 0.000 0.221 206 D C 1.770 178.115 176.300 0.074 0.000 1.072 206 D CA 0.488 54.522 54.000 0.057 0.000 0.850 206 D CB -0.091 40.733 40.800 0.040 0.000 0.922 206 D HN 0.824 nan 8.370 nan 0.000 0.516 207 Q N -0.639 119.214 119.800 0.088 0.000 2.246 207 Q HA 0.149 4.490 4.340 0.003 0.000 0.222 207 Q C 2.185 178.251 176.000 0.109 0.000 0.851 207 Q CA 0.078 55.938 55.803 0.095 0.000 0.945 207 Q CB 1.229 30.018 28.738 0.085 0.000 1.122 207 Q HN 0.435 nan 8.270 nan 0.000 0.508 208 V N 0.580 120.557 119.914 0.105 0.000 2.255 208 V HA -0.328 3.793 4.120 0.003 0.000 0.247 208 V C 1.904 178.059 176.094 0.102 0.000 1.051 208 V CA 2.190 64.536 62.300 0.077 0.000 1.018 208 V CB -0.681 31.128 31.823 -0.024 0.000 0.641 208 V HN 0.400 nan 8.190 nan 0.000 0.445 209 Y N 1.495 121.791 120.300 -0.007 0.000 2.040 209 Y HA -0.302 4.249 4.550 0.002 0.000 0.275 209 Y C 2.718 178.639 175.900 0.035 0.000 1.171 209 Y CA 2.245 60.344 58.100 -0.002 0.000 1.123 209 Y CB -0.456 37.995 38.460 -0.015 0.000 0.963 209 Y HN 0.323 nan 8.280 nan 0.000 0.493 210 E N -0.660 119.591 120.200 0.085 0.000 2.114 210 E HA -0.219 4.133 4.350 0.003 0.000 0.199 210 E C 2.087 178.682 176.600 -0.009 0.000 1.008 210 E CA 1.982 58.385 56.400 0.006 0.000 0.810 210 E CB -0.852 28.894 29.700 0.077 0.000 0.739 210 E HN 0.535 nan 8.360 nan 0.000 0.456 211 T N 1.690 116.281 114.554 0.061 0.000 2.590 211 T HA -0.100 4.252 4.350 0.003 0.000 0.257 211 T C 2.260 177.071 174.700 0.186 0.000 1.080 211 T CA 1.524 63.706 62.100 0.135 0.000 1.180 211 T CB -0.607 68.362 68.868 0.168 0.000 0.865 211 T HN -0.044 nan 8.240 nan 0.000 0.403 212 V N 2.864 122.918 119.914 0.232 0.000 2.277 212 V HA -0.326 3.795 4.120 0.003 0.000 0.253 212 V C 2.697 178.815 176.094 0.041 0.000 1.067 212 V CA 2.540 65.013 62.300 0.288 0.000 1.047 212 V CB -0.822 31.119 31.823 0.195 0.000 0.649 212 V HN 0.482 nan 8.190 nan 0.000 0.447 213 R N 1.221 121.619 120.500 -0.169 0.000 2.096 213 R HA -0.235 4.107 4.340 0.003 0.000 0.240 213 R C 2.276 178.520 176.300 -0.093 0.000 1.139 213 R CA 2.530 58.476 56.100 -0.258 0.000 0.952 213 R CB -0.859 29.125 30.300 -0.526 0.000 0.854 213 R HN 0.557 nan 8.270 nan 0.000 0.436 214 R N -0.953 119.538 120.500 -0.016 0.000 2.075 214 R HA -0.245 4.097 4.340 0.003 0.000 0.230 214 R C 2.214 178.553 176.300 0.066 0.000 1.140 214 R CA 1.835 57.973 56.100 0.064 0.000 0.928 214 R CB -1.010 29.349 30.300 0.099 0.000 0.834 214 R HN 0.413 nan 8.270 nan 0.000 0.429 215 Y N 1.093 121.355 120.300 -0.064 0.000 2.096 215 Y HA -0.288 4.264 4.550 0.002 0.000 0.276 215 Y C 2.040 177.816 175.900 -0.207 0.000 1.209 215 Y CA 2.055 60.037 58.100 -0.196 0.000 1.137 215 Y CB -1.066 37.033 38.460 -0.601 0.000 0.956 215 Y HN 0.309 nan 8.280 nan 0.000 0.506 216 G N -1.465 107.117 108.800 -0.364 0.000 2.459 216 G HA2 -0.398 3.563 3.960 0.003 0.000 0.217 216 G HA3 -0.398 3.563 3.960 0.003 0.000 0.217 216 G C 1.507 176.218 174.900 -0.314 0.000 1.183 216 G CA 1.304 46.154 45.100 -0.418 0.000 0.776 216 G HN 0.616 nan 8.290 nan 0.000 0.552 217 H N 0.614 119.543 119.070 -0.235 0.000 2.319 217 H HA -0.055 4.502 4.556 0.002 0.000 0.299 217 H C 2.491 177.722 175.328 -0.162 0.000 1.092 217 H CA 2.202 58.149 56.048 -0.168 0.000 1.302 217 H CB -0.181 29.520 29.762 -0.101 0.000 1.373 217 H HN 0.373 nan 8.280 nan 0.000 0.497 218 E N -0.304 119.729 120.200 -0.278 0.000 2.047 218 E HA -0.126 4.226 4.350 0.003 0.000 0.191 218 E C 2.572 179.020 176.600 -0.252 0.000 0.987 218 E CA 1.562 57.806 56.400 -0.259 0.000 0.799 218 E CB -0.232 29.436 29.700 -0.054 0.000 0.752 218 E HN 0.591 nan 8.360 nan 0.000 0.449 219 S N -0.833 114.645 115.700 -0.370 0.000 2.423 219 S HA -0.055 4.417 4.470 0.003 0.000 0.231 219 S C 2.169 176.537 174.600 -0.386 0.000 1.014 219 S CA 0.998 58.984 58.200 -0.356 0.000 0.965 219 S CB -0.529 62.165 63.200 -0.844 0.000 0.785 219 S HN 0.295 nan 8.310 nan 0.000 0.495 220 G N 1.246 109.782 108.800 -0.440 0.000 2.404 220 G HA2 -0.149 3.813 3.960 0.003 0.000 0.215 220 G HA3 -0.149 3.813 3.960 0.003 0.000 0.215 220 G C 1.331 175.986 174.900 -0.408 0.000 1.174 220 G CA 0.734 45.568 45.100 -0.445 0.000 0.780 220 G HN 0.620 nan 8.290 nan 0.000 0.537 221 E N 0.041 120.039 120.200 -0.337 0.000 2.085 221 E HA -0.141 4.211 4.350 0.003 0.000 0.194 221 E C 2.505 179.083 176.600 -0.037 0.000 0.994 221 E CA 0.929 57.223 56.400 -0.176 0.000 0.801 221 E CB -0.180 29.382 29.700 -0.229 0.000 0.743 221 E HN 0.536 nan 8.360 nan 0.000 0.453 222 I N 0.597 121.170 120.570 0.004 0.000 2.142 222 I HA -0.279 3.892 4.170 0.003 0.000 0.240 222 I C 2.502 178.747 176.117 0.215 0.000 1.078 222 I CA 1.279 62.659 61.300 0.133 0.000 1.343 222 I CB -0.662 37.495 38.000 0.261 0.000 1.046 222 I HN 0.472 nan 8.210 nan 0.000 0.405 223 W N 2.187 123.505 121.300 0.030 0.000 2.350 223 W HA -0.239 4.423 4.660 0.004 0.000 0.289 223 W C 2.271 178.808 176.519 0.031 0.000 1.215 223 W CA 1.711 59.041 57.345 -0.026 0.000 1.236 223 W CB -0.530 28.681 29.460 -0.414 0.000 1.130 223 W HN 0.314 nan 8.180 nan 0.000 0.541 224 H N -0.070 118.881 119.070 -0.198 0.000 2.321 224 H HA -0.111 4.447 4.556 0.003 0.000 0.300 224 H C 2.519 177.672 175.328 -0.292 0.000 1.087 224 H CA 1.707 57.572 56.048 -0.306 0.000 1.319 224 H CB 0.009 29.688 29.762 -0.138 0.000 1.379 224 H HN 0.029 nan 8.280 nan 0.000 0.501 225 R N 0.087 120.565 120.500 -0.037 0.000 2.120 225 R HA -0.108 4.233 4.340 0.003 0.000 0.234 225 R C 2.275 178.499 176.300 -0.125 0.000 1.123 225 R CA 1.115 57.171 56.100 -0.073 0.000 0.975 225 R CB -0.071 30.211 30.300 -0.030 0.000 0.866 225 R HN 0.384 nan 8.270 nan 0.000 0.446 226 M N 0.001 119.508 119.600 -0.156 0.000 2.229 226 M HA -0.185 4.296 4.480 0.003 0.000 0.264 226 M C 2.394 178.509 176.300 -0.308 0.000 1.063 226 M CA 1.553 56.749 55.300 -0.173 0.000 1.114 226 M CB -0.052 32.505 32.600 -0.072 0.000 1.387 226 M HN 0.192 nan 8.290 nan 0.000 0.420 227 Q N 1.155 120.643 119.800 -0.520 0.000 2.123 227 Q HA -0.024 4.317 4.340 0.003 0.000 0.196 227 Q C 1.180 177.010 176.000 -0.283 0.000 0.958 227 Q CA 0.986 56.479 55.803 -0.516 0.000 0.841 227 Q CB 0.213 28.488 28.738 -0.771 0.000 0.915 227 Q HN 0.350 nan 8.270 nan 0.000 0.455 228 K N 0.000 120.254 120.400 -0.243 0.000 2.780 228 K HA 0.000 4.322 4.320 0.003 0.000 0.191 228 K CA 0.000 56.188 56.287 -0.165 0.000 0.838 228 K CB 0.000 32.409 32.500 -0.152 0.000 1.064 228 K HN 0.000 nan 8.250 nan 0.000 0.543