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_A 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 -0.113 nan 4.420 nan 0.000 0.208 8 P C 1.641 179.026 177.300 0.141 0.000 1.180 8 P CA 2.564 65.746 63.100 0.137 0.000 0.935 8 P CB -0.049 31.700 31.700 0.083 0.000 0.785 9 A N -0.415 122.454 122.820 0.081 0.000 1.884 9 A HA -0.206 4.226 4.320 0.187 0.000 0.219 9 A C 2.534 180.154 177.584 0.060 0.000 1.197 9 A CA 2.642 54.711 52.037 0.054 0.000 0.637 9 A CB -2.023 16.998 19.000 0.034 0.000 0.827 9 A HN 0.317 nan 8.150 nan 0.000 0.450 10 G N -1.244 107.601 108.800 0.075 0.000 2.491 10 G HA2 -0.295 3.777 3.960 0.187 0.000 0.218 10 G HA3 -0.295 3.777 3.960 0.187 0.000 0.218 10 G C 1.464 176.443 174.900 0.132 0.000 1.180 10 G CA 1.367 46.514 45.100 0.079 0.000 0.774 10 G HN 0.495 nan 8.290 nan 0.000 0.562 11 F N 2.675 122.626 119.950 0.002 0.000 2.095 11 F HA 0.026 4.663 4.527 0.184 0.000 0.298 11 F C 2.807 178.634 175.800 0.045 0.000 1.104 11 F CA 1.051 59.056 58.000 0.008 0.000 1.232 11 F CB -0.821 38.174 39.000 -0.008 0.000 0.987 11 F HN 0.262 nan 8.300 nan 0.000 0.475 12 A N 0.217 122.998 122.820 -0.064 0.000 1.849 12 A HA -0.333 4.099 4.320 0.187 0.000 0.217 12 A C 2.293 179.809 177.584 -0.114 0.000 1.202 12 A CA 2.179 54.136 52.037 -0.132 0.000 0.629 12 A CB -1.437 17.552 19.000 -0.017 0.000 0.834 12 A HN 0.587 nan 8.150 nan 0.000 0.447 13 E N -0.486 119.666 120.200 -0.079 0.000 2.070 13 E HA -0.301 4.161 4.350 0.187 0.000 0.197 13 E C 2.066 178.569 176.600 -0.161 0.000 1.004 13 E CA 1.693 58.020 56.400 -0.121 0.000 0.805 13 E CB -0.235 29.410 29.700 -0.092 0.000 0.744 13 E HN 0.748 nan 8.360 nan 0.000 0.451 14 E N -0.689 119.447 120.200 -0.106 0.000 2.038 14 E HA -0.268 4.194 4.350 0.187 0.000 0.195 14 E C 2.056 178.598 176.600 -0.097 0.000 1.000 14 E CA 1.457 57.800 56.400 -0.095 0.000 0.803 14 E CB -0.385 29.319 29.700 0.007 0.000 0.750 14 E HN 0.387 nan 8.360 nan 0.000 0.448 15 Y N 1.313 121.425 120.300 -0.314 0.000 2.102 15 Y HA -0.269 4.391 4.550 0.183 0.000 0.280 15 Y C 1.920 177.714 175.900 -0.176 0.000 1.178 15 Y CA 1.913 59.819 58.100 -0.323 0.000 1.146 15 Y CB -0.520 37.607 38.460 -0.555 0.000 0.968 15 Y HN 0.095 nan 8.280 nan 0.000 0.504 16 I N -0.469 119.929 120.570 -0.288 0.000 2.142 16 I HA -0.338 3.944 4.170 0.187 0.000 0.240 16 I C 2.478 178.443 176.117 -0.252 0.000 1.078 16 I CA 1.697 62.830 61.300 -0.278 0.000 1.343 16 I CB -0.516 37.360 38.000 -0.207 0.000 1.046 16 I HN 0.163 nan 8.210 nan 0.000 0.405 17 I N 0.504 120.851 120.570 -0.372 0.000 2.151 17 I HA -0.325 3.957 4.170 0.187 0.000 0.243 17 I C 2.594 178.550 176.117 -0.267 0.000 1.080 17 I CA 1.437 62.406 61.300 -0.552 0.000 1.339 17 I CB -0.393 37.197 38.000 -0.683 0.000 1.039 17 I HN 0.256 nan 8.210 nan 0.000 0.409 18 E N 1.178 121.275 120.200 -0.171 0.000 2.021 18 E HA -0.206 4.256 4.350 0.187 0.000 0.200 18 E C 2.266 178.873 176.600 0.012 0.000 1.015 18 E CA 2.195 58.573 56.400 -0.036 0.000 0.824 18 E CB -0.220 29.483 29.700 0.004 0.000 0.762 18 E HN 0.324 nan 8.360 nan 0.000 0.454 19 S N -0.033 115.593 115.700 -0.122 0.000 2.374 19 S HA -0.192 4.391 4.470 0.187 0.000 0.227 19 S C 2.078 176.684 174.600 0.010 0.000 1.037 19 S CA 1.461 59.544 58.200 -0.196 0.000 1.024 19 S CB -0.424 62.411 63.200 -0.608 0.000 0.861 19 S HN 0.279 nan 8.310 nan 0.000 0.456 20 I N 0.267 120.911 120.570 0.123 0.000 2.315 20 I HA -0.189 4.093 4.170 0.187 0.000 0.248 20 I C 2.322 178.643 176.117 0.340 0.000 1.117 20 I CA 1.057 62.514 61.300 0.262 0.000 1.404 20 I CB -0.273 37.903 38.000 0.293 0.000 1.071 20 I HN 0.495 nan 8.210 nan 0.000 0.419 21 W N 3.248 124.588 121.300 0.065 0.000 2.322 21 W HA -0.225 4.428 4.660 -0.012 0.000 0.326 21 W C 0.692 177.264 176.519 0.087 0.000 1.224 21 W CA 1.559 58.947 57.345 0.073 0.000 1.257 21 W CB -0.239 29.201 29.460 -0.033 0.000 1.174 21 W HN 0.250 nan 8.180 nan 0.000 0.460 22 N N 1.451 120.193 118.700 0.071 0.000 3.188 22 N HA 0.017 4.869 4.740 0.187 0.000 0.279 22 N C -0.321 175.165 175.510 -0.040 0.000 1.213 22 N CA 0.079 53.083 53.050 -0.075 0.000 1.138 22 N CB -0.953 37.536 38.487 0.002 0.000 1.417 22 N HN 0.055 nan 8.380 nan 0.000 0.526 23 N N 0.594 119.274 118.700 -0.034 0.000 2.745 23 N HA -0.276 4.576 4.740 0.187 0.000 0.266 23 N C 0.732 176.233 175.510 -0.016 0.000 0.953 23 N CA 0.484 53.533 53.050 -0.002 0.000 0.854 23 N CB -0.136 38.340 38.487 -0.018 0.000 0.927 23 N HN 0.665 nan 8.380 nan 0.000 0.568 24 R N -0.558 119.906 120.500 -0.059 0.000 2.140 24 R HA 0.125 4.577 4.340 0.187 0.000 0.213 24 R C 0.306 176.501 176.300 -0.174 0.000 1.059 24 R CA 0.706 56.693 56.100 -0.188 0.000 1.000 24 R CB 0.383 30.474 30.300 -0.350 0.000 0.910 24 R HN 0.145 nan 8.270 nan 0.000 0.455 25 F N 1.689 121.623 119.950 -0.026 0.000 2.523 25 F HA 0.386 5.027 4.527 0.189 0.000 0.322 25 F C -2.236 173.572 175.800 0.013 0.000 1.361 25 F CA -2.701 55.283 58.000 -0.026 0.000 1.151 25 F CB 1.550 40.511 39.000 -0.066 0.000 1.391 25 F HN -0.147 nan 8.300 nan 0.000 0.566 26 P HA -0.055 nan 4.420 nan 0.000 0.263 26 P C -2.510 174.848 177.300 0.097 0.000 1.175 26 P CA -0.517 62.651 63.100 0.112 0.000 0.761 26 P CB 0.124 31.866 31.700 0.069 0.000 0.794 27 P HA 0.100 nan 4.420 nan 0.000 0.268 27 P C 1.005 178.308 177.300 0.005 0.000 1.205 27 P CA 1.211 64.325 63.100 0.023 0.000 0.771 27 P CB 0.316 31.977 31.700 -0.065 0.000 0.858 28 G N 1.030 109.829 108.800 -0.001 0.000 2.232 28 G HA2 -0.214 3.858 3.960 0.187 0.000 0.226 28 G HA3 -0.214 3.858 3.960 0.187 0.000 0.226 28 G C 0.527 175.429 174.900 0.004 0.000 0.996 28 G CA 0.372 45.469 45.100 -0.004 0.000 0.626 28 G HN 0.772 nan 8.290 nan 0.000 0.509 29 T N -1.022 113.541 114.554 0.015 0.000 2.891 29 T HA 0.774 5.236 4.350 0.187 0.000 0.294 29 T C 0.495 175.189 174.700 -0.011 0.000 1.065 29 T CA -0.461 61.648 62.100 0.014 0.000 0.936 29 T CB 1.709 70.603 68.868 0.044 0.000 1.415 29 T HN 0.516 nan 8.240 nan 0.000 0.572 30 I N 0.592 121.147 120.570 -0.026 0.000 2.530 30 I HA 0.395 4.677 4.170 0.187 0.000 0.297 30 I C -0.767 175.261 176.117 -0.148 0.000 1.011 30 I CA -1.236 60.026 61.300 -0.065 0.000 1.107 30 I CB 1.909 39.885 38.000 -0.041 0.000 1.285 30 I HN 0.425 nan 8.210 nan 0.000 0.436 31 L N 7.791 128.879 121.223 -0.225 0.000 2.350 31 L HA 0.446 4.899 4.340 0.187 0.000 0.275 31 L C -2.183 174.521 176.870 -0.277 0.000 1.099 31 L CA -1.585 52.996 54.840 -0.431 0.000 0.808 31 L CB 0.224 42.053 42.059 -0.384 0.000 1.149 31 L HN 0.282 nan 8.230 nan 0.000 0.442 32 P HA 0.097 nan 4.420 nan 0.000 0.266 32 P C -0.852 176.400 177.300 -0.079 0.000 1.195 32 P CA -0.132 62.911 63.100 -0.094 0.000 0.768 32 P CB 0.442 32.140 31.700 -0.003 0.000 0.838 33 A N 3.346 126.144 122.820 -0.037 0.000 2.632 33 A HA -0.148 4.284 4.320 0.187 0.000 0.229 33 A C 1.543 179.112 177.584 -0.024 0.000 1.047 33 A CA 0.482 52.504 52.037 -0.026 0.000 0.754 33 A CB -0.169 18.827 19.000 -0.006 0.000 0.969 33 A HN 0.680 nan 8.150 nan 0.000 0.509 34 E N 1.419 121.605 120.200 -0.024 0.000 2.097 34 E HA -0.248 4.214 4.350 0.187 0.000 0.196 34 E C 2.033 178.632 176.600 -0.002 0.000 1.000 34 E CA 1.782 58.171 56.400 -0.019 0.000 0.804 34 E CB -0.147 29.542 29.700 -0.019 0.000 0.740 34 E HN 0.715 nan 8.360 nan 0.000 0.454 35 R N 0.662 121.164 120.500 0.003 0.000 2.081 35 R HA -0.139 4.313 4.340 0.187 0.000 0.235 35 R C 2.251 178.563 176.300 0.020 0.000 1.131 35 R CA 1.397 57.503 56.100 0.011 0.000 0.960 35 R CB -0.180 30.126 30.300 0.010 0.000 0.856 35 R HN 0.281 nan 8.270 nan 0.000 0.436 36 E N 0.815 121.029 120.200 0.023 0.000 2.122 36 E HA -0.131 4.332 4.350 0.187 0.000 0.190 36 E C 2.093 178.726 176.600 0.054 0.000 0.977 36 E CA 0.474 56.896 56.400 0.037 0.000 0.820 36 E CB -0.420 29.303 29.700 0.039 0.000 0.770 36 E HN 0.162 nan 8.360 nan 0.000 0.462 37 L N 2.595 123.845 121.223 0.046 0.000 2.079 37 L HA -0.200 4.252 4.340 0.187 0.000 0.210 37 L C 2.389 179.310 176.870 0.085 0.000 1.081 37 L CA 2.155 57.038 54.840 0.071 0.000 0.752 37 L CB -0.669 41.397 42.059 0.011 0.000 0.896 37 L HN 0.126 nan 8.230 nan 0.000 0.433 38 S N -1.356 114.376 115.700 0.053 0.000 2.348 38 S HA -0.273 4.309 4.470 0.187 0.000 0.221 38 S C 1.958 176.595 174.600 0.062 0.000 1.033 38 S CA 1.240 59.472 58.200 0.053 0.000 1.010 38 S CB -0.876 62.344 63.200 0.033 0.000 0.891 38 S HN 0.626 nan 8.310 nan 0.000 0.442 39 E N 0.784 121.016 120.200 0.053 0.000 2.085 39 E HA -0.162 4.301 4.350 0.187 0.000 0.194 39 E C 2.048 178.685 176.600 0.062 0.000 0.994 39 E CA 1.189 57.619 56.400 0.050 0.000 0.801 39 E CB -0.218 29.506 29.700 0.041 0.000 0.743 39 E HN 0.462 nan 8.360 nan 0.000 0.453 40 L N 0.820 122.092 121.223 0.082 0.000 2.131 40 L HA -0.113 4.339 4.340 0.187 0.000 0.210 40 L C 1.875 178.806 176.870 0.100 0.000 1.092 40 L CA 1.491 56.392 54.840 0.102 0.000 0.759 40 L CB -0.158 41.990 42.059 0.149 0.000 0.903 40 L HN 0.209 nan 8.230 nan 0.000 0.435 41 I N -0.837 119.802 120.570 0.115 0.000 2.400 41 I HA 0.102 4.385 4.170 0.187 0.000 0.248 41 I C 1.634 177.790 176.117 0.064 0.000 1.109 41 I CA 0.940 62.280 61.300 0.066 0.000 1.425 41 I CB -0.331 37.743 38.000 0.123 0.000 1.094 41 I HN 0.476 nan 8.210 nan 0.000 0.425 42 G N 1.501 110.349 108.800 0.081 0.000 2.148 42 G HA2 -0.138 3.934 3.960 0.187 0.000 0.157 42 G HA3 -0.138 3.934 3.960 0.187 0.000 0.157 42 G C 0.042 174.997 174.900 0.092 0.000 1.012 42 G CA 0.015 45.168 45.100 0.088 0.000 0.677 42 G HN 0.333 nan 8.290 nan 0.000 0.506 43 V N -2.399 117.564 119.914 0.081 0.000 3.074 43 V HA 0.947 5.179 4.120 0.187 0.000 0.314 43 V C 0.371 176.493 176.094 0.047 0.000 1.117 43 V CA 0.051 62.393 62.300 0.069 0.000 1.014 43 V CB 1.704 33.573 31.823 0.077 0.000 1.057 43 V HN 0.947 nan 8.190 nan 0.000 0.438 44 T N 0.921 115.497 114.554 0.037 0.000 2.904 44 T HA 0.290 4.752 4.350 0.187 0.000 0.290 44 T C 1.204 175.917 174.700 0.022 0.000 1.018 44 T CA -0.062 62.054 62.100 0.026 0.000 1.075 44 T CB 0.835 69.715 68.868 0.020 0.000 0.986 44 T HN 0.865 nan 8.240 nan 0.000 0.523 45 R N 1.562 122.071 120.500 0.016 0.000 2.134 45 R HA -0.153 4.299 4.340 0.187 0.000 0.248 45 R C 2.243 178.546 176.300 0.005 0.000 1.143 45 R CA 2.625 58.731 56.100 0.009 0.000 0.957 45 R CB -1.254 29.049 30.300 0.004 0.000 0.867 45 R HN 0.856 nan 8.270 nan 0.000 0.441 46 T N 0.079 114.636 114.554 0.006 0.000 2.649 46 T HA -0.202 4.261 4.350 0.187 0.000 0.268 46 T C 1.822 176.526 174.700 0.006 0.000 1.036 46 T CA 2.346 64.448 62.100 0.004 0.000 1.157 46 T CB -0.502 68.369 68.868 0.005 0.000 0.861 46 T HN 0.421 nan 8.240 nan 0.000 0.445 47 T N 2.329 116.891 114.554 0.013 0.000 2.668 47 T HA -0.011 4.451 4.350 0.187 0.000 0.262 47 T C 1.922 176.629 174.700 0.011 0.000 1.045 47 T CA 1.044 63.154 62.100 0.016 0.000 1.152 47 T CB -0.674 68.211 68.868 0.028 0.000 0.864 47 T HN 0.160 nan 8.240 nan 0.000 0.419 48 L N 1.652 122.882 121.223 0.012 0.000 2.010 48 L HA -0.216 4.236 4.340 0.187 0.000 0.219 48 L C 2.459 179.324 176.870 -0.008 0.000 1.077 48 L CA 1.992 56.834 54.840 0.003 0.000 0.773 48 L CB -0.696 41.366 42.059 0.005 0.000 0.892 48 L HN 0.057 nan 8.230 nan 0.000 0.436 49 R N -0.105 120.391 120.500 -0.007 0.000 2.112 49 R HA -0.232 4.221 4.340 0.187 0.000 0.242 49 R C 2.310 178.605 176.300 -0.009 0.000 1.137 49 R CA 2.309 58.402 56.100 -0.012 0.000 0.944 49 R CB -0.473 29.820 30.300 -0.012 0.000 0.857 49 R HN 0.621 nan 8.270 nan 0.000 0.435 50 E N -1.072 119.126 120.200 -0.004 0.000 2.077 50 E HA -0.157 4.306 4.350 0.187 0.000 0.193 50 E C 1.888 178.488 176.600 -0.001 0.000 0.989 50 E CA 1.570 57.970 56.400 0.000 0.000 0.800 50 E CB 0.043 29.746 29.700 0.004 0.000 0.746 50 E HN 0.151 nan 8.360 nan 0.000 0.452 51 V N 1.414 121.324 119.914 -0.006 0.000 2.343 51 V HA -0.261 3.971 4.120 0.187 0.000 0.247 51 V C 2.262 178.344 176.094 -0.021 0.000 1.051 51 V CA 1.426 63.716 62.300 -0.016 0.000 1.036 51 V CB -0.466 31.340 31.823 -0.028 0.000 0.654 51 V HN 0.301 nan 8.190 nan 0.000 0.451 52 L N -0.508 120.702 121.223 -0.021 0.000 2.141 52 L HA -0.148 4.304 4.340 0.187 0.000 0.209 52 L C 2.767 179.640 176.870 0.006 0.000 1.094 52 L CA 1.152 55.981 54.840 -0.018 0.000 0.763 52 L CB -0.653 41.390 42.059 -0.027 0.000 0.908 52 L HN 0.341 nan 8.230 nan 0.000 0.437 53 Q N 0.269 120.073 119.800 0.006 0.000 2.119 53 Q HA -0.130 4.322 4.340 0.187 0.000 0.201 53 Q C 2.314 178.333 176.000 0.032 0.000 0.972 53 Q CA 1.306 57.119 55.803 0.016 0.000 0.847 53 Q CB -0.143 28.601 28.738 0.009 0.000 0.903 53 Q HN 0.555 nan 8.270 nan 0.000 0.433 54 R N 0.251 120.769 120.500 0.030 0.000 2.062 54 R HA 0.008 4.460 4.340 0.187 0.000 0.231 54 R C 2.576 178.930 176.300 0.089 0.000 1.136 54 R CA 0.831 56.959 56.100 0.047 0.000 0.948 54 R CB -0.498 29.821 30.300 0.032 0.000 0.845 54 R HN 0.167 nan 8.270 nan 0.000 0.430 55 L N 0.774 122.047 121.223 0.084 0.000 2.042 55 L HA -0.208 4.244 4.340 0.187 0.000 0.210 55 L C 2.770 179.795 176.870 0.258 0.000 1.076 55 L CA 1.313 56.268 54.840 0.191 0.000 0.749 55 L CB -0.768 41.310 42.059 0.032 0.000 0.893 55 L HN 0.298 nan 8.230 nan 0.000 0.432 56 A N -0.285 122.618 122.820 0.138 0.000 1.948 56 A HA -0.226 4.206 4.320 0.187 0.000 0.220 56 A C 2.356 179.995 177.584 0.091 0.000 1.177 56 A CA 1.524 53.624 52.037 0.105 0.000 0.636 56 A CB -0.434 18.601 19.000 0.058 0.000 0.815 56 A HN 0.255 nan 8.150 nan 0.000 0.449 57 R N -0.154 120.398 120.500 0.086 0.000 2.148 57 R HA -0.047 4.406 4.340 0.187 0.000 0.223 57 R C 0.479 176.815 176.300 0.059 0.000 1.088 57 R CA 1.107 57.244 56.100 0.061 0.000 0.985 57 R CB -0.553 29.778 30.300 0.052 0.000 0.880 57 R HN 0.494 nan 8.270 nan 0.000 0.451 58 D N -0.832 119.633 120.400 0.109 0.000 2.340 58 D HA 0.094 4.846 4.640 0.187 0.000 0.220 58 D C 1.005 177.233 176.300 -0.120 0.000 1.039 58 D CA 0.762 54.789 54.000 0.045 0.000 0.866 58 D CB 0.460 41.378 40.800 0.196 0.000 0.913 58 D HN 0.389 nan 8.370 nan 0.000 0.523 59 G N 0.226 109.007 108.800 -0.032 0.000 2.175 59 G HA2 -0.296 3.776 3.960 0.187 0.000 0.244 59 G HA3 -0.296 3.776 3.960 0.187 0.000 0.244 59 G C 1.007 175.876 174.900 -0.052 0.000 0.982 59 G CA 0.192 45.243 45.100 -0.081 0.000 0.641 59 G HN 0.320 nan 8.290 nan 0.000 0.527 60 W N 0.399 121.729 121.300 0.049 0.000 2.402 60 W HA 0.469 5.232 4.660 0.171 0.000 0.286 60 W C 1.562 178.103 176.519 0.037 0.000 1.221 60 W CA 0.760 58.149 57.345 0.073 0.000 1.257 60 W CB -0.013 29.478 29.460 0.051 0.000 1.120 60 W HN 0.256 nan 8.180 nan 0.000 0.551 61 L N -1.118 120.248 121.223 0.239 0.000 2.303 61 L HA 0.611 5.063 4.340 0.187 0.000 0.256 61 L C -0.261 176.649 176.870 0.065 0.000 1.034 61 L CA -0.901 54.010 54.840 0.118 0.000 0.832 61 L CB 1.849 43.956 42.059 0.080 0.000 1.403 61 L HN -0.537 nan 8.230 nan 0.000 0.419 62 T N 1.842 116.417 114.554 0.034 0.000 3.038 62 T HA 0.524 4.986 4.350 0.187 0.000 0.344 62 T C -0.384 174.324 174.700 0.014 0.000 1.054 62 T CA -0.244 61.869 62.100 0.022 0.000 1.092 62 T CB 0.320 69.196 68.868 0.013 0.000 1.031 62 T HN 0.229 nan 8.240 nan 0.000 0.482 63 I N 3.135 123.715 120.570 0.018 0.000 2.395 63 I HA 0.602 4.885 4.170 0.187 0.000 0.289 63 I C 0.621 176.754 176.117 0.027 0.000 1.023 63 I CA -0.186 61.124 61.300 0.016 0.000 1.350 63 I CB 0.881 38.889 38.000 0.013 0.000 1.409 63 I HN 0.595 nan 8.210 nan 0.000 0.507 64 Q N 5.282 125.104 119.800 0.036 0.000 2.309 64 Q HA 0.204 4.656 4.340 0.187 0.000 0.254 64 Q C -0.472 175.589 176.000 0.102 0.000 0.938 64 Q CA -0.794 55.042 55.803 0.055 0.000 0.789 64 Q CB 0.748 29.503 28.738 0.030 0.000 1.313 64 Q HN 0.852 nan 8.270 nan 0.000 0.438 65 H N 0.692 119.759 119.070 -0.005 0.000 3.232 65 H HA 0.138 4.805 4.556 0.187 0.000 0.276 65 H C 1.555 176.880 175.328 -0.006 0.000 0.882 65 H CA 1.957 58.002 56.048 -0.005 0.000 1.415 65 H CB 0.161 29.921 29.762 -0.003 0.000 1.405 65 H HN 1.618 nan 8.280 nan 0.000 0.543 66 G N 1.847 110.824 108.800 0.295 0.000 2.195 66 G HA2 -0.268 3.804 3.960 0.187 0.000 0.246 66 G HA3 -0.268 3.804 3.960 0.187 0.000 0.246 66 G C 0.089 175.012 174.900 0.037 0.000 0.984 66 G CA 0.392 45.553 45.100 0.101 0.000 0.633 66 G HN 0.905 nan 8.290 nan 0.000 0.525 67 K N 0.266 120.688 120.400 0.037 0.000 2.318 67 K HA 0.867 5.299 4.320 0.187 0.000 0.249 67 K C -2.380 174.226 176.600 0.010 0.000 0.942 67 K CA -1.175 55.120 56.287 0.013 0.000 0.808 67 K CB 0.779 33.282 32.500 0.005 0.000 1.189 67 K HN 0.142 nan 8.250 nan 0.000 0.428 68 P HA 0.074 nan 4.420 nan 0.000 0.266 68 P C -0.353 176.934 177.300 -0.022 0.000 1.186 68 P CA 0.067 63.157 63.100 -0.017 0.000 0.767 68 P CB 0.453 32.140 31.700 -0.022 0.000 0.820 69 T N 3.657 118.187 114.554 -0.040 0.000 2.761 69 T HA 0.140 4.603 4.350 0.187 0.000 0.296 69 T C 0.293 174.964 174.700 -0.049 0.000 0.934 69 T CA -0.427 61.649 62.100 -0.039 0.000 1.091 69 T CB 0.060 68.897 68.868 -0.052 0.000 0.896 69 T HN 0.223 nan 8.240 nan 0.000 0.515 70 K N 2.246 122.631 120.400 -0.025 0.000 2.270 70 K HA 0.408 4.840 4.320 0.187 0.000 0.276 70 K C -0.392 176.202 176.600 -0.009 0.000 1.023 70 K CA -0.614 55.661 56.287 -0.020 0.000 0.955 70 K CB 0.909 33.404 32.500 -0.008 0.000 0.975 70 K HN 0.280 nan 8.250 nan 0.000 0.471 71 V N 3.831 123.741 119.914 -0.006 0.000 2.439 71 V HA 0.158 4.390 4.120 0.187 0.000 0.282 71 V C 0.033 176.151 176.094 0.040 0.000 1.039 71 V CA -0.854 61.468 62.300 0.036 0.000 0.913 71 V CB 1.143 32.989 31.823 0.039 0.000 0.983 71 V HN 0.751 nan 8.190 nan 0.000 0.460 72 N N 2.891 121.629 118.700 0.063 0.000 2.483 72 N HA 0.268 5.120 4.740 0.187 0.000 0.285 72 N C -0.455 174.982 175.510 -0.122 0.000 1.210 72 N CA -0.604 52.437 53.050 -0.014 0.000 0.931 72 N CB 1.331 39.807 38.487 -0.019 0.000 1.220 72 N HN 0.717 nan 8.380 nan 0.000 0.542 73 N N 1.091 119.642 118.700 -0.249 0.000 2.469 73 N HA 0.072 4.924 4.740 0.187 0.000 0.239 73 N C 0.828 175.971 175.510 -0.612 0.000 1.053 73 N CA -0.399 52.307 53.050 -0.574 0.000 0.937 73 N CB 0.262 38.568 38.487 -0.302 0.000 1.163 73 N HN 0.365 nan 8.380 nan 0.000 0.509 74 F N 1.945 121.782 119.950 -0.189 0.000 2.111 74 F HA -0.176 4.464 4.527 0.189 0.000 0.300 74 F C 1.319 176.986 175.800 -0.221 0.000 1.088 74 F CA 0.685 58.443 58.000 -0.404 0.000 1.243 74 F CB -0.969 37.546 39.000 -0.807 0.000 0.996 74 F HN 0.494 nan 8.300 nan 0.000 0.483 75 W N 1.144 122.418 121.300 -0.043 0.000 2.389 75 W HA -0.108 4.652 4.660 0.166 0.000 0.267 75 W C 2.032 178.520 176.519 -0.053 0.000 1.219 75 W CA 0.955 58.317 57.345 0.028 0.000 1.189 75 W CB -0.323 29.141 29.460 0.007 0.000 1.129 75 W HN 0.199 nan 8.180 nan 0.000 0.581 76 E N -1.579 118.672 120.200 0.085 0.000 2.290 76 E HA -0.036 4.426 4.350 0.187 0.000 0.197 76 E C 1.843 178.445 176.600 0.002 0.000 0.948 76 E CA 1.476 57.894 56.400 0.031 0.000 0.895 76 E CB 0.132 29.822 29.700 -0.016 0.000 0.865 76 E HN 0.242 nan 8.360 nan 0.000 0.486 77 T N -2.412 112.122 114.554 -0.034 0.000 3.058 77 T HA 0.224 4.686 4.350 0.187 0.000 0.278 77 T C 0.703 175.357 174.700 -0.076 0.000 0.974 77 T CA -0.389 61.684 62.100 -0.045 0.000 0.893 77 T CB 0.664 69.504 68.868 -0.047 0.000 1.138 77 T HN -0.216 nan 8.240 nan 0.000 0.529 78 S N 1.352 116.987 115.700 -0.109 0.000 2.537 78 S HA 0.674 5.256 4.470 0.187 0.000 0.275 78 S C 0.774 175.318 174.600 -0.095 0.000 1.272 78 S CA -0.545 57.542 58.200 -0.187 0.000 1.050 78 S CB 1.011 63.995 63.200 -0.361 0.000 0.961 78 S HN 0.668 nan 8.310 nan 0.000 0.496 79 G N 1.106 109.852 108.800 -0.090 0.000 2.522 79 G HA2 0.424 4.497 3.960 0.187 0.000 0.304 79 G HA3 0.424 4.497 3.960 0.187 0.000 0.304 79 G C 0.762 175.645 174.900 -0.028 0.000 1.210 79 G CA -0.769 44.309 45.100 -0.036 0.000 0.960 79 G HN 0.739 nan 8.290 nan 0.000 0.497 80 L N 0.288 121.512 121.223 0.003 0.000 2.450 80 L HA -0.170 4.282 4.340 0.187 0.000 0.225 80 L C 2.530 179.402 176.870 0.002 0.000 1.145 80 L CA 1.268 56.117 54.840 0.014 0.000 0.801 80 L CB -0.263 41.812 42.059 0.027 0.000 0.924 80 L HN 0.764 nan 8.230 nan 0.000 0.447 81 N N 0.721 119.416 118.700 -0.009 0.000 2.512 81 N HA -0.140 4.712 4.740 0.187 0.000 0.183 81 N C 1.578 177.081 175.510 -0.013 0.000 1.073 81 N CA 0.698 53.747 53.050 -0.003 0.000 0.911 81 N CB -0.206 38.285 38.487 0.008 0.000 0.964 81 N HN 0.569 nan 8.380 nan 0.000 0.447 82 I N -2.369 118.167 120.570 -0.057 0.000 3.810 82 I HA 0.140 4.422 4.170 0.187 0.000 0.322 82 I C 1.452 177.519 176.117 -0.084 0.000 1.288 82 I CA -0.230 61.021 61.300 -0.081 0.000 1.143 82 I CB -0.033 37.819 38.000 -0.246 0.000 1.012 82 I HN 0.005 nan 8.210 nan 0.000 0.423 83 L N 1.139 122.338 121.223 -0.041 0.000 2.017 83 L HA -0.155 4.297 4.340 0.187 0.000 0.208 83 L C 2.581 179.431 176.870 -0.033 0.000 1.073 83 L CA 1.803 56.630 54.840 -0.022 0.000 0.745 83 L CB -0.377 41.687 42.059 0.008 0.000 0.894 83 L HN 0.365 nan 8.230 nan 0.000 0.432 84 E N -0.815 119.368 120.200 -0.027 0.000 2.110 84 E HA -0.188 4.275 4.350 0.187 0.000 0.193 84 E C 2.015 178.583 176.600 -0.053 0.000 0.988 84 E CA 1.775 58.157 56.400 -0.031 0.000 0.804 84 E CB -0.064 29.626 29.700 -0.017 0.000 0.745 84 E HN 0.499 nan 8.360 nan 0.000 0.458 85 T N 1.594 116.111 114.554 -0.062 0.000 2.701 85 T HA -0.074 4.388 4.350 0.187 0.000 0.263 85 T C 1.856 176.421 174.700 -0.226 0.000 1.040 85 T CA 0.739 62.776 62.100 -0.104 0.000 1.147 85 T CB -0.208 68.654 68.868 -0.011 0.000 0.865 85 T HN 0.095 nan 8.240 nan 0.000 0.426 86 L N 0.784 121.860 121.223 -0.245 0.000 2.642 86 L HA 0.030 4.483 4.340 0.187 0.000 0.236 86 L C 2.527 179.286 176.870 -0.186 0.000 1.169 86 L CA 0.400 55.037 54.840 -0.339 0.000 0.851 86 L CB -0.569 41.350 42.059 -0.232 0.000 0.968 86 L HN 0.258 nan 8.230 nan 0.000 0.453 87 A N -0.262 122.487 122.820 -0.118 0.000 2.035 87 A HA -0.013 4.419 4.320 0.187 0.000 0.208 87 A C 2.405 179.990 177.584 0.001 0.000 1.206 87 A CA 0.144 52.160 52.037 -0.034 0.000 0.773 87 A CB -0.119 18.865 19.000 -0.027 0.000 0.878 87 A HN 0.281 nan 8.150 nan 0.000 0.469 88 R N -0.293 120.177 120.500 -0.050 0.000 2.240 88 R HA 0.188 4.640 4.340 0.187 0.000 0.203 88 R C 1.299 177.572 176.300 -0.044 0.000 1.011 88 R CA 0.526 56.642 56.100 0.028 0.000 1.007 88 R CB -0.149 30.137 30.300 -0.024 0.000 0.911 88 R HN 0.496 nan 8.270 nan 0.000 0.468 89 L N -0.472 120.567 121.223 -0.305 0.000 2.168 89 L HA 0.060 4.512 4.340 0.187 0.000 0.203 89 L C 0.689 177.381 176.870 -0.297 0.000 1.078 89 L CA 0.594 55.084 54.840 -0.583 0.000 0.780 89 L CB 0.083 41.234 42.059 -1.514 0.000 0.939 89 L HN 0.030 nan 8.230 nan 0.000 0.451 90 D N -0.944 119.395 120.400 -0.101 0.000 2.460 90 D HA 0.105 4.857 4.640 0.187 0.000 0.268 90 D C 1.006 177.422 176.300 0.195 0.000 1.153 90 D CA -0.184 53.911 54.000 0.158 0.000 0.929 90 D CB 0.445 41.450 40.800 0.342 0.000 1.015 90 D HN 0.247 nan 8.370 nan 0.000 0.502 91 H N 1.098 120.206 119.070 0.063 0.000 2.352 91 H HA -0.096 4.604 4.556 0.241 0.000 0.299 91 H C 1.146 176.511 175.328 0.061 0.000 1.097 91 H CA 1.017 57.092 56.048 0.046 0.000 1.311 91 H CB 0.713 30.498 29.762 0.039 0.000 1.377 91 H HN 0.439 nan 8.280 nan 0.000 0.504 92 E N 0.385 120.709 120.200 0.206 0.000 2.265 92 E HA -0.105 4.358 4.350 0.187 0.000 0.196 92 E C 2.092 178.768 176.600 0.127 0.000 0.996 92 E CA 0.899 57.383 56.400 0.140 0.000 0.832 92 E CB 0.113 29.884 29.700 0.117 0.000 0.756 92 E HN 0.325 nan 8.360 nan 0.000 0.491 93 S N -0.001 115.789 115.700 0.151 0.000 2.421 93 S HA -0.058 4.524 4.470 0.187 0.000 0.224 93 S C 2.142 176.815 174.600 0.122 0.000 1.035 93 S CA 0.195 58.480 58.200 0.142 0.000 0.953 93 S CB 0.065 63.376 63.200 0.186 0.000 0.810 93 S HN 0.040 nan 8.310 nan 0.000 0.497 94 V N 3.118 123.103 119.914 0.117 0.000 2.258 94 V HA -0.315 3.917 4.120 0.187 0.000 0.259 94 V C -0.530 175.622 176.094 0.097 0.000 1.076 94 V CA 2.537 64.890 62.300 0.089 0.000 1.084 94 V CB -2.098 29.763 31.823 0.064 0.000 0.706 94 V HN 0.327 nan 8.190 nan 0.000 0.461 95 P HA -0.255 nan 4.420 nan 0.000 0.212 95 P C 1.781 179.163 177.300 0.136 0.000 1.174 95 P CA 2.146 65.332 63.100 0.142 0.000 0.934 95 P CB -0.147 31.612 31.700 0.098 0.000 0.791 96 Q N -0.536 119.327 119.800 0.106 0.000 2.029 96 Q HA -0.220 4.232 4.340 0.187 0.000 0.209 96 Q C 2.047 178.101 176.000 0.089 0.000 0.999 96 Q CA 1.781 57.640 55.803 0.095 0.000 0.857 96 Q CB -1.538 27.249 28.738 0.082 0.000 0.926 96 Q HN 0.047 nan 8.270 nan 0.000 0.415 97 L N -0.105 121.173 121.223 0.092 0.000 2.064 97 L HA -0.227 4.225 4.340 0.187 0.000 0.216 97 L C 2.135 179.034 176.870 0.049 0.000 1.077 97 L CA 1.930 56.820 54.840 0.084 0.000 0.766 97 L CB -0.540 41.574 42.059 0.091 0.000 0.890 97 L HN 0.463 nan 8.230 nan 0.000 0.435 98 I N -0.922 119.672 120.570 0.039 0.000 2.163 98 I HA -0.288 3.994 4.170 0.187 0.000 0.240 98 I C 2.097 178.194 176.117 -0.032 0.000 1.081 98 I CA 1.533 62.816 61.300 -0.030 0.000 1.353 98 I CB -0.578 37.392 38.000 -0.050 0.000 1.054 98 I HN 0.251 nan 8.210 nan 0.000 0.407 99 D N 1.131 121.557 120.400 0.042 0.000 2.133 99 D HA -0.208 4.544 4.640 0.187 0.000 0.192 99 D C 1.909 178.213 176.300 0.007 0.000 1.001 99 D CA 1.300 55.326 54.000 0.044 0.000 0.844 99 D CB -0.359 40.517 40.800 0.125 0.000 0.944 99 D HN 0.268 nan 8.370 nan 0.000 0.447 100 N N 0.053 118.767 118.700 0.025 0.000 2.084 100 N HA -0.132 4.720 4.740 0.187 0.000 0.190 100 N C 1.864 177.376 175.510 0.003 0.000 1.030 100 N CA 0.445 53.507 53.050 0.020 0.000 0.849 100 N CB -0.555 37.955 38.487 0.039 0.000 1.012 100 N HN 0.182 nan 8.380 nan 0.000 0.423 101 L N 1.668 122.890 121.223 -0.001 0.000 1.970 101 L HA -0.099 4.353 4.340 0.187 0.000 0.212 101 L C 2.152 179.001 176.870 -0.035 0.000 1.071 101 L CA 1.437 56.273 54.840 -0.007 0.000 0.751 101 L CB -0.893 41.167 42.059 0.001 0.000 0.889 101 L HN 0.117 nan 8.230 nan 0.000 0.432 102 L N -0.992 120.189 121.223 -0.070 0.000 2.013 102 L HA -0.267 4.185 4.340 0.187 0.000 0.212 102 L C 2.755 179.563 176.870 -0.103 0.000 1.073 102 L CA 1.726 56.500 54.840 -0.110 0.000 0.753 102 L CB -1.006 40.927 42.059 -0.210 0.000 0.890 102 L HN 0.503 nan 8.230 nan 0.000 0.432 103 S N -0.082 115.575 115.700 -0.071 0.000 2.359 103 S HA -0.195 4.387 4.470 0.187 0.000 0.222 103 S C 2.016 176.592 174.600 -0.039 0.000 1.038 103 S CA 1.801 59.971 58.200 -0.049 0.000 1.051 103 S CB -0.353 62.836 63.200 -0.018 0.000 0.944 103 S HN 0.182 nan 8.310 nan 0.000 0.433 104 V N 3.376 123.275 119.914 -0.026 0.000 2.278 104 V HA -0.232 4.000 4.120 0.187 0.000 0.251 104 V C 2.891 178.965 176.094 -0.034 0.000 1.062 104 V CA 2.404 64.697 62.300 -0.013 0.000 1.038 104 V CB -1.021 30.803 31.823 0.001 0.000 0.646 104 V HN 0.490 nan 8.190 nan 0.000 0.447 105 R N 0.051 120.498 120.500 -0.089 0.000 2.082 105 R HA -0.177 4.275 4.340 0.187 0.000 0.234 105 R C 2.322 178.549 176.300 -0.121 0.000 1.136 105 R CA 2.550 58.552 56.100 -0.164 0.000 0.935 105 R CB -0.997 29.095 30.300 -0.346 0.000 0.842 105 R HN 0.602 nan 8.270 nan 0.000 0.430 106 T N 2.250 116.740 114.554 -0.106 0.000 2.486 106 T HA -0.186 4.276 4.350 0.187 0.000 0.257 106 T C 1.708 176.394 174.700 -0.023 0.000 1.175 106 T CA 1.763 63.836 62.100 -0.045 0.000 1.207 106 T CB -0.695 68.137 68.868 -0.061 0.000 0.864 106 T HN 0.399 nan 8.240 nan 0.000 0.405 107 N N 1.146 119.844 118.700 -0.003 0.000 2.069 107 N HA -0.118 4.734 4.740 0.187 0.000 0.196 107 N C 1.999 177.501 175.510 -0.015 0.000 1.024 107 N CA 1.382 54.454 53.050 0.037 0.000 0.869 107 N CB -0.500 38.014 38.487 0.044 0.000 1.035 107 N HN 0.391 nan 8.380 nan 0.000 0.434 108 I N 1.209 121.759 120.570 -0.033 0.000 2.202 108 I HA -0.242 4.041 4.170 0.187 0.000 0.242 108 I C 2.592 178.523 176.117 -0.310 0.000 1.091 108 I CA 1.091 62.365 61.300 -0.044 0.000 1.368 108 I CB -0.354 37.704 38.000 0.097 0.000 1.058 108 I HN 0.208 nan 8.210 nan 0.000 0.410 109 S N 0.455 115.900 115.700 -0.426 0.000 2.383 109 S HA -0.251 4.331 4.470 0.187 0.000 0.229 109 S C 2.137 176.129 174.600 -1.014 0.000 1.030 109 S CA 1.911 59.378 58.200 -1.222 0.000 1.002 109 S CB -1.366 61.682 63.200 -0.254 0.000 0.829 109 S HN 0.617 nan 8.310 nan 0.000 0.467 110 T N 1.477 115.793 114.554 -0.397 0.000 2.699 110 T HA -0.106 4.356 4.350 0.187 0.000 0.268 110 T C 1.816 176.322 174.700 -0.322 0.000 1.036 110 T CA 1.494 63.461 62.100 -0.222 0.000 1.147 110 T CB -1.058 67.868 68.868 0.097 0.000 0.862 110 T HN 0.493 nan 8.240 nan 0.000 0.446 111 I N 1.570 121.929 120.570 -0.352 0.000 2.069 111 I HA -0.131 4.151 4.170 0.187 0.000 0.237 111 I C 2.547 178.451 176.117 -0.355 0.000 1.053 111 I CA 2.367 63.486 61.300 -0.301 0.000 1.311 111 I CB -0.604 37.235 38.000 -0.269 0.000 1.030 111 I HN 0.376 nan 8.210 nan 0.000 0.398 112 F N 0.294 119.976 119.950 -0.446 0.000 2.367 112 F HA 0.081 4.720 4.527 0.186 0.000 0.298 112 F C 2.135 177.781 175.800 -0.256 0.000 1.094 112 F CA 0.596 58.346 58.000 -0.416 0.000 1.409 112 F CB -1.195 37.463 39.000 -0.571 0.000 1.064 112 F HN -0.081 nan 8.300 nan 0.000 0.528 113 I N 0.861 121.164 120.570 -0.445 0.000 2.142 113 I HA -0.240 4.042 4.170 0.187 0.000 0.240 113 I C 2.711 178.478 176.117 -0.582 0.000 1.078 113 I CA 1.446 62.471 61.300 -0.459 0.000 1.343 113 I CB -0.476 37.182 38.000 -0.571 0.000 1.046 113 I HN 0.064 nan 8.210 nan 0.000 0.405 114 R N -0.146 120.104 120.500 -0.418 0.000 2.127 114 R HA -0.141 4.311 4.340 0.187 0.000 0.238 114 R C 2.270 178.509 176.300 -0.101 0.000 1.134 114 R CA 1.843 57.793 56.100 -0.250 0.000 0.975 114 R CB -0.402 29.816 30.300 -0.137 0.000 0.865 114 R HN 0.373 nan 8.270 nan 0.000 0.447 115 T N 0.281 114.790 114.554 -0.075 0.000 2.809 115 T HA -0.018 4.444 4.350 0.187 0.000 0.260 115 T C 1.867 176.619 174.700 0.087 0.000 1.039 115 T CA 1.123 63.237 62.100 0.023 0.000 1.141 115 T CB -0.119 68.781 68.868 0.054 0.000 0.869 115 T HN 0.346 nan 8.240 nan 0.000 0.437 116 A N 1.329 124.214 122.820 0.107 0.000 1.940 116 A HA -0.061 4.372 4.320 0.187 0.000 0.219 116 A C 1.851 179.629 177.584 0.324 0.000 1.176 116 A CA 1.359 53.528 52.037 0.218 0.000 0.631 116 A CB -0.915 18.218 19.000 0.223 0.000 0.814 116 A HN 0.440 nan 8.150 nan 0.000 0.446 117 F N -0.541 119.430 119.950 0.036 0.000 2.365 117 F HA -0.001 4.639 4.527 0.188 0.000 0.300 117 F C 2.355 178.152 175.800 -0.006 0.000 1.090 117 F CA 1.132 59.137 58.000 0.009 0.000 1.408 117 F CB -0.596 38.401 39.000 -0.005 0.000 1.060 117 F HN 0.159 nan 8.300 nan 0.000 0.534 118 R N -0.286 120.322 120.500 0.181 0.000 2.064 118 R HA 0.035 4.487 4.340 0.187 0.000 0.221 118 R C 2.245 178.536 176.300 -0.015 0.000 1.136 118 R CA 0.799 56.941 56.100 0.070 0.000 0.980 118 R CB -0.239 30.090 30.300 0.048 0.000 0.876 118 R HN 0.024 nan 8.270 nan 0.000 0.437 119 Q N -0.394 119.370 119.800 -0.059 0.000 2.096 119 Q HA 0.018 4.470 4.340 0.187 0.000 0.197 119 Q C 0.035 175.642 176.000 -0.654 0.000 0.964 119 Q CA 1.228 56.836 55.803 -0.325 0.000 0.838 119 Q CB 0.424 28.986 28.738 -0.293 0.000 0.906 119 Q HN 0.495 nan 8.270 nan 0.000 0.444 120 H N -1.266 117.854 119.070 0.083 0.000 2.514 120 H HA 0.228 4.896 4.556 0.187 0.000 0.226 120 H C -1.987 173.382 175.328 0.069 0.000 1.421 120 H CA -1.525 54.563 56.048 0.065 0.000 1.394 120 H CB 1.291 31.093 29.762 0.067 0.000 1.701 120 H HN 0.021 nan 8.280 nan 0.000 0.515 121 P HA -0.162 nan 4.420 nan 0.000 0.218 121 P C 1.519 178.819 177.300 -0.000 0.000 1.149 121 P CA 1.192 64.303 63.100 0.017 0.000 0.817 121 P CB 0.409 32.075 31.700 -0.057 0.000 0.785 122 D N 0.308 120.724 120.400 0.028 0.000 2.133 122 D HA -0.226 4.526 4.640 0.187 0.000 0.195 122 D C 1.793 178.107 176.300 0.024 0.000 0.997 122 D CA 1.529 55.539 54.000 0.016 0.000 0.840 122 D CB -0.551 40.270 40.800 0.035 0.000 0.947 122 D HN 0.119 nan 8.370 nan 0.000 0.452 123 K N 1.130 121.572 120.400 0.069 0.000 2.044 123 K HA 0.123 4.555 4.320 0.187 0.000 0.204 123 K C 2.244 178.876 176.600 0.053 0.000 1.049 123 K CA 1.512 57.831 56.287 0.053 0.000 0.945 123 K CB -0.671 31.867 32.500 0.063 0.000 0.724 123 K HN 0.098 nan 8.250 nan 0.000 0.440 124 A N 0.776 123.658 122.820 0.103 0.000 1.986 124 A HA -0.237 4.195 4.320 0.187 0.000 0.220 124 A C 2.029 179.633 177.584 0.034 0.000 1.171 124 A CA 1.694 53.812 52.037 0.135 0.000 0.640 124 A CB -0.555 18.631 19.000 0.310 0.000 0.811 124 A HN 0.370 nan 8.150 nan 0.000 0.451 125 Q N -0.876 118.904 119.800 -0.034 0.000 2.172 125 Q HA -0.145 4.307 4.340 0.187 0.000 0.200 125 Q C 1.954 177.922 176.000 -0.052 0.000 0.964 125 Q CA 1.521 57.278 55.803 -0.076 0.000 0.855 125 Q CB -0.249 28.432 28.738 -0.096 0.000 0.918 125 Q HN 0.925 nan 8.270 nan 0.000 0.444 126 E N -0.022 120.158 120.200 -0.033 0.000 2.150 126 E HA -0.118 4.345 4.350 0.187 0.000 0.193 126 E C 1.834 178.407 176.600 -0.046 0.000 0.985 126 E CA 0.820 57.199 56.400 -0.036 0.000 0.814 126 E CB 0.338 30.023 29.700 -0.025 0.000 0.752 126 E HN 0.070 nan 8.360 nan 0.000 0.466 127 V N 0.892 120.780 119.914 -0.043 0.000 2.302 127 V HA -0.186 4.046 4.120 0.187 0.000 0.243 127 V C 2.320 178.343 176.094 -0.118 0.000 1.036 127 V CA 1.182 63.439 62.300 -0.071 0.000 1.020 127 V CB -0.351 31.441 31.823 -0.052 0.000 0.657 127 V HN 0.323 nan 8.190 nan 0.000 0.453 128 L N 0.486 121.645 121.223 -0.105 0.000 2.349 128 L HA -0.158 4.295 4.340 0.187 0.000 0.220 128 L C 2.548 179.359 176.870 -0.099 0.000 1.130 128 L CA 1.108 55.867 54.840 -0.134 0.000 0.791 128 L CB -0.707 41.305 42.059 -0.078 0.000 0.918 128 L HN 0.370 nan 8.230 nan 0.000 0.444 129 A N 0.096 122.868 122.820 -0.080 0.000 1.930 129 A HA -0.187 4.245 4.320 0.187 0.000 0.217 129 A C 2.435 179.982 177.584 -0.063 0.000 1.175 129 A CA 1.844 53.847 52.037 -0.057 0.000 0.627 129 A CB -0.850 18.119 19.000 -0.052 0.000 0.815 129 A HN 0.493 nan 8.150 nan 0.000 0.443 130 T N -2.145 112.351 114.554 -0.096 0.000 3.025 130 T HA 0.079 4.542 4.350 0.187 0.000 0.270 130 T C 1.705 176.323 174.700 -0.138 0.000 1.126 130 T CA 1.371 63.407 62.100 -0.107 0.000 1.105 130 T CB -0.502 68.291 68.868 -0.125 0.000 0.884 130 T HN 0.565 nan 8.240 nan 0.000 0.522 131 A N 2.454 125.184 122.820 -0.151 0.000 1.940 131 A HA -0.066 4.366 4.320 0.187 0.000 0.219 131 A C 1.562 179.136 177.584 -0.016 0.000 1.176 131 A CA 0.978 52.935 52.037 -0.133 0.000 0.631 131 A CB -0.526 18.470 19.000 -0.007 0.000 0.814 131 A HN 0.647 nan 8.150 nan 0.000 0.446 132 N N -0.521 118.197 118.700 0.031 0.000 2.366 132 N HA 0.279 5.131 4.740 0.187 0.000 0.277 132 N C -0.249 175.272 175.510 0.019 0.000 1.275 132 N CA -0.212 52.873 53.050 0.059 0.000 0.964 132 N CB -0.137 38.379 38.487 0.049 0.000 1.167 132 N HN 0.156 nan 8.380 nan 0.000 0.568 133 E N -0.605 119.616 120.200 0.035 0.000 2.272 133 E HA -0.143 4.319 4.350 0.187 0.000 0.160 133 E C -1.360 175.254 176.600 0.022 0.000 1.627 133 E CA 0.490 56.907 56.400 0.028 0.000 0.641 133 E CB -0.798 28.908 29.700 0.011 0.000 1.060 133 E HN 0.314 nan 8.360 nan 0.000 0.324 134 V N 0.295 120.241 119.914 0.054 0.000 2.817 134 V HA 0.750 4.982 4.120 0.187 0.000 0.303 134 V C -0.164 176.030 176.094 0.167 0.000 1.151 134 V CA -0.236 62.104 62.300 0.067 0.000 0.929 134 V CB 1.954 33.764 31.823 -0.021 0.000 1.030 134 V HN 0.639 nan 8.190 nan 0.000 0.427 135 A N 3.749 126.675 122.820 0.177 0.000 2.536 135 A HA 0.201 4.633 4.320 0.187 0.000 0.234 135 A C 0.561 178.386 177.584 0.402 0.000 1.076 135 A CA 0.864 53.064 52.037 0.271 0.000 0.769 135 A CB -0.056 19.048 19.000 0.174 0.000 1.020 135 A HN 1.054 nan 8.150 nan 0.000 0.508 136 D N -0.562 120.067 120.400 0.383 0.000 2.561 136 D HA 0.247 5.000 4.640 0.187 0.000 0.232 136 D C -0.606 175.627 176.300 -0.111 0.000 1.198 136 D CA 0.155 54.211 54.000 0.094 0.000 0.826 136 D CB -0.291 40.491 40.800 -0.030 0.000 0.992 136 D HN 0.586 nan 8.370 nan 0.000 0.490 137 H N -0.798 118.287 119.070 0.025 0.000 2.457 137 H HA 0.556 5.224 4.556 0.186 0.000 0.335 137 H C 1.087 176.440 175.328 0.041 0.000 1.115 137 H CA -0.301 55.755 56.048 0.012 0.000 1.219 137 H CB 1.836 31.625 29.762 0.044 0.000 1.471 137 H HN -0.037 nan 8.280 nan 0.000 0.491 138 A N 2.565 125.456 122.820 0.118 0.000 1.859 138 A HA -0.297 4.135 4.320 0.187 0.000 0.218 138 A C 1.855 179.597 177.584 0.263 0.000 1.242 138 A CA 2.221 54.370 52.037 0.187 0.000 0.661 138 A CB -0.634 18.454 19.000 0.147 0.000 0.842 138 A HN 0.902 nan 8.150 nan 0.000 0.455 139 D N -0.221 120.301 120.400 0.203 0.000 2.200 139 D HA -0.265 4.487 4.640 0.187 0.000 0.192 139 D C 2.176 178.592 176.300 0.194 0.000 1.008 139 D CA 1.906 56.013 54.000 0.177 0.000 0.872 139 D CB -0.456 40.415 40.800 0.118 0.000 0.923 139 D HN 0.511 nan 8.370 nan 0.000 0.447 140 A N 0.942 123.889 122.820 0.213 0.000 1.828 140 A HA -0.184 4.248 4.320 0.187 0.000 0.215 140 A C 2.092 179.809 177.584 0.222 0.000 1.203 140 A CA 1.189 53.344 52.037 0.198 0.000 0.614 140 A CB -1.211 17.927 19.000 0.229 0.000 0.844 140 A HN 0.072 nan 8.150 nan 0.000 0.445 141 F N 0.134 120.077 119.950 -0.013 0.000 2.037 141 F HA -0.311 4.328 4.527 0.186 0.000 0.296 141 F C 2.914 178.670 175.800 -0.074 0.000 1.132 141 F CA 1.480 59.362 58.000 -0.198 0.000 1.211 141 F CB -1.184 37.449 39.000 -0.612 0.000 0.951 141 F HN 0.334 nan 8.300 nan 0.000 0.503 142 A N -0.268 122.770 122.820 0.364 0.000 1.900 142 A HA -0.357 4.075 4.320 0.187 0.000 0.225 142 A C 2.246 180.050 177.584 0.366 0.000 1.414 142 A CA 2.520 54.861 52.037 0.508 0.000 0.702 142 A CB -1.162 18.081 19.000 0.405 0.000 0.845 142 A HN 0.492 nan 8.150 nan 0.000 0.478 143 E N -0.937 119.417 120.200 0.257 0.000 2.038 143 E HA -0.189 4.273 4.350 0.187 0.000 0.195 143 E C 2.066 178.804 176.600 0.230 0.000 1.000 143 E CA 1.418 57.963 56.400 0.241 0.000 0.803 143 E CB -0.591 29.203 29.700 0.157 0.000 0.750 143 E HN 0.578 nan 8.360 nan 0.000 0.448 144 L N 1.894 123.172 121.223 0.092 0.000 1.944 144 L HA -0.264 4.188 4.340 0.187 0.000 0.218 144 L C 2.129 179.020 176.870 0.034 0.000 1.075 144 L CA 2.838 57.659 54.840 -0.032 0.000 0.767 144 L CB -1.067 40.850 42.059 -0.237 0.000 0.890 144 L HN 0.094 nan 8.230 nan 0.000 0.434 145 D N -2.167 118.288 120.400 0.091 0.000 2.204 145 D HA -0.393 4.359 4.640 0.187 0.000 0.189 145 D C 2.146 178.796 176.300 0.583 0.000 1.006 145 D CA 2.403 56.643 54.000 0.399 0.000 0.855 145 D CB -0.554 40.649 40.800 0.670 0.000 0.946 145 D HN 0.569 nan 8.370 nan 0.000 0.448 146 Y N 1.126 121.723 120.300 0.496 0.000 2.097 146 Y HA -0.206 4.457 4.550 0.188 0.000 0.282 146 Y C 2.072 178.164 175.900 0.319 0.000 1.152 146 Y CA 2.082 60.482 58.100 0.500 0.000 1.136 146 Y CB -0.633 38.080 38.460 0.422 0.000 0.975 146 Y HN 0.034 nan 8.280 nan 0.000 0.498 147 N N 0.715 119.536 118.700 0.202 0.000 2.258 147 N HA -0.216 4.636 4.740 0.187 0.000 0.187 147 N C 1.878 177.350 175.510 -0.062 0.000 1.012 147 N CA 1.843 54.903 53.050 0.017 0.000 0.870 147 N CB -0.302 38.231 38.487 0.077 0.000 0.977 147 N HN 0.505 nan 8.380 nan 0.000 0.434 148 I N -0.336 120.207 120.570 -0.045 0.000 2.193 148 I HA -0.205 4.077 4.170 0.187 0.000 0.240 148 I C 1.725 177.797 176.117 -0.075 0.000 1.084 148 I CA 0.923 62.131 61.300 -0.154 0.000 1.365 148 I CB -0.302 37.458 38.000 -0.399 0.000 1.064 148 I HN -0.069 nan 8.210 nan 0.000 0.410 149 F N 0.833 120.799 119.950 0.026 0.000 2.134 149 F HA -0.197 4.444 4.527 0.190 0.000 0.299 149 F C 2.739 178.481 175.800 -0.097 0.000 1.097 149 F CA 1.504 59.561 58.000 0.094 0.000 1.264 149 F CB -0.393 38.684 39.000 0.130 0.000 1.001 149 F HN -0.048 nan 8.300 nan 0.000 0.479 150 R N 0.516 120.934 120.500 -0.136 0.000 2.148 150 R HA -0.052 4.400 4.340 0.187 0.000 0.227 150 R C 2.342 178.635 176.300 -0.011 0.000 1.103 150 R CA 1.242 57.201 56.100 -0.234 0.000 0.983 150 R CB -0.718 29.300 30.300 -0.470 0.000 0.874 150 R HN 0.336 nan 8.270 nan 0.000 0.451 151 G N 1.276 110.069 108.800 -0.011 0.000 2.414 151 G HA2 -0.213 3.859 3.960 0.187 0.000 0.215 151 G HA3 -0.213 3.859 3.960 0.187 0.000 0.215 151 G C 1.425 176.366 174.900 0.069 0.000 1.188 151 G CA 0.632 45.759 45.100 0.045 0.000 0.783 151 G HN 0.229 nan 8.290 nan 0.000 0.537 152 L N 0.890 122.143 121.223 0.049 0.000 2.079 152 L HA -0.115 4.337 4.340 0.187 0.000 0.210 152 L C 3.413 180.307 176.870 0.039 0.000 1.081 152 L CA 0.952 55.862 54.840 0.116 0.000 0.752 152 L CB -0.448 41.725 42.059 0.191 0.000 0.896 152 L HN 0.320 nan 8.230 nan 0.000 0.433 153 A N 0.045 122.657 122.820 -0.345 0.000 1.908 153 A HA -0.216 4.216 4.320 0.187 0.000 0.218 153 A C 2.014 179.337 177.584 -0.436 0.000 1.181 153 A CA 1.663 53.125 52.037 -0.957 0.000 0.627 153 A CB -0.794 17.425 19.000 -1.303 0.000 0.818 153 A HN 0.335 nan 8.150 nan 0.000 0.445 154 F N -0.109 119.739 119.950 -0.170 0.000 2.259 154 F HA 0.078 4.717 4.527 0.187 0.000 0.298 154 F C 2.546 178.326 175.800 -0.034 0.000 1.088 154 F CA 0.734 58.685 58.000 -0.080 0.000 1.358 154 F CB -0.166 38.784 39.000 -0.083 0.000 1.040 154 F HN 0.225 nan 8.300 nan 0.000 0.505 155 A N -0.375 122.537 122.820 0.154 0.000 2.259 155 A HA -0.104 4.328 4.320 0.187 0.000 0.212 155 A C 2.047 179.759 177.584 0.212 0.000 1.178 155 A CA 1.396 53.518 52.037 0.142 0.000 0.734 155 A CB -0.995 18.095 19.000 0.151 0.000 0.774 155 A HN 0.365 nan 8.150 nan 0.000 0.481 156 S N -2.750 113.060 115.700 0.182 0.000 2.517 156 S HA 0.389 4.971 4.470 0.187 0.000 0.214 156 S C 1.533 176.286 174.600 0.255 0.000 0.991 156 S CA 1.055 59.390 58.200 0.226 0.000 0.906 156 S CB -0.067 63.252 63.200 0.200 0.000 0.789 156 S HN 1.757 nan 8.310 nan 0.000 0.513 157 G N 1.726 110.647 108.800 0.201 0.000 2.267 157 G HA2 -0.273 3.799 3.960 0.187 0.000 0.257 157 G HA3 -0.273 3.799 3.960 0.187 0.000 0.257 157 G C 0.095 175.074 174.900 0.131 0.000 0.998 157 G CA 0.193 45.400 45.100 0.178 0.000 0.620 157 G HN 0.588 nan 8.290 nan 0.000 0.529 158 N N 1.379 120.164 118.700 0.143 0.000 2.817 158 N HA 0.452 5.305 4.740 0.187 0.000 0.234 158 N C -1.127 174.355 175.510 -0.048 0.000 1.066 158 N CA -1.814 51.277 53.050 0.068 0.000 0.926 158 N CB 1.403 39.985 38.487 0.158 0.000 1.176 158 N HN 0.071 nan 8.380 nan 0.000 0.506 159 P HA -0.123 nan 4.420 nan 0.000 0.217 159 P C 1.526 178.622 177.300 -0.340 0.000 1.151 159 P CA 0.962 63.960 63.100 -0.170 0.000 0.849 159 P CB 0.413 32.166 31.700 0.088 0.000 0.787 160 I N -2.279 118.126 120.570 -0.276 0.000 2.236 160 I HA -0.327 3.955 4.170 0.187 0.000 0.249 160 I C 2.123 178.019 176.117 -0.369 0.000 1.102 160 I CA 1.786 62.901 61.300 -0.309 0.000 1.365 160 I CB -0.760 37.032 38.000 -0.347 0.000 1.051 160 I HN 0.014 nan 8.210 nan 0.000 0.420 161 Y N 0.598 120.716 120.300 -0.303 0.000 2.181 161 Y HA -0.173 4.488 4.550 0.186 0.000 0.288 161 Y C 2.710 178.272 175.900 -0.564 0.000 1.146 161 Y CA 1.031 58.913 58.100 -0.363 0.000 1.164 161 Y CB -0.928 37.279 38.460 -0.422 0.000 0.982 161 Y HN 0.162 nan 8.280 nan 0.000 0.515 162 G N 0.466 108.797 108.800 -0.781 0.000 2.459 162 G HA2 -0.260 3.812 3.960 0.187 0.000 0.217 162 G HA3 -0.260 3.812 3.960 0.187 0.000 0.217 162 G C 1.611 176.272 174.900 -0.398 0.000 1.183 162 G CA 1.323 45.679 45.100 -1.240 0.000 0.776 162 G HN 0.323 nan 8.290 nan 0.000 0.552 163 L N 0.182 121.264 121.223 -0.234 0.000 2.012 163 L HA -0.094 4.358 4.340 0.187 0.000 0.210 163 L C 2.921 179.776 176.870 -0.025 0.000 1.073 163 L CA 0.833 55.659 54.840 -0.023 0.000 0.748 163 L CB -0.493 41.553 42.059 -0.021 0.000 0.891 163 L HN 0.209 nan 8.230 nan 0.000 0.431 164 I N -0.547 119.982 120.570 -0.069 0.000 2.118 164 I HA -0.351 3.931 4.170 0.187 0.000 0.241 164 I C 2.558 178.680 176.117 0.008 0.000 1.070 164 I CA 1.206 62.497 61.300 -0.015 0.000 1.327 164 I CB -0.341 37.670 38.000 0.018 0.000 1.034 164 I HN 0.270 nan 8.210 nan 0.000 0.405 165 L N 0.824 122.028 121.223 -0.031 0.000 2.081 165 L HA -0.254 4.199 4.340 0.187 0.000 0.212 165 L C 2.331 179.313 176.870 0.187 0.000 1.080 165 L CA 1.932 56.784 54.840 0.019 0.000 0.754 165 L CB -1.575 40.416 42.059 -0.114 0.000 0.893 165 L HN 0.387 nan 8.230 nan 0.000 0.433 166 N N 0.155 118.959 118.700 0.173 0.000 2.061 166 N HA -0.160 4.692 4.740 0.187 0.000 0.193 166 N C 1.801 177.395 175.510 0.139 0.000 1.030 166 N CA 1.615 54.798 53.050 0.221 0.000 0.856 166 N CB -0.551 38.039 38.487 0.173 0.000 1.023 166 N HN 0.399 nan 8.380 nan 0.000 0.424 167 G N 0.563 109.416 108.800 0.088 0.000 2.448 167 G HA2 -0.193 3.879 3.960 0.187 0.000 0.219 167 G HA3 -0.193 3.879 3.960 0.187 0.000 0.219 167 G C 1.532 176.465 174.900 0.055 0.000 1.127 167 G CA 0.488 45.622 45.100 0.057 0.000 0.766 167 G HN 0.268 nan 8.290 nan 0.000 0.552 168 M N -0.289 119.355 119.600 0.074 0.000 2.447 168 M HA 0.164 4.756 4.480 0.187 0.000 0.264 168 M C 2.261 178.612 176.300 0.085 0.000 1.095 168 M CA 0.492 55.831 55.300 0.065 0.000 1.125 168 M CB 0.015 32.624 32.600 0.015 0.000 1.389 168 M HN 0.142 nan 8.290 nan 0.000 0.459 169 K N 0.985 121.423 120.400 0.062 0.000 1.998 169 K HA -0.228 4.204 4.320 0.187 0.000 0.228 169 K C 1.825 178.363 176.600 -0.104 0.000 1.053 169 K CA 2.193 58.349 56.287 -0.219 0.000 0.988 169 K CB -0.819 31.456 32.500 -0.374 0.000 0.735 169 K HN 0.381 nan 8.250 nan 0.000 0.448 170 G N 1.640 110.403 108.800 -0.061 0.000 2.870 170 G HA2 -0.380 3.692 3.960 0.187 0.000 0.237 170 G HA3 -0.380 3.692 3.960 0.187 0.000 0.237 170 G C 1.309 176.201 174.900 -0.013 0.000 1.209 170 G CA 1.633 46.714 45.100 -0.031 0.000 0.769 170 G HN 0.411 nan 8.290 nan 0.000 0.704 171 L N -0.769 120.457 121.223 0.005 0.000 2.083 171 L HA 0.030 4.482 4.340 0.187 0.000 0.209 171 L C 2.506 179.376 176.870 0.001 0.000 1.083 171 L CA 1.931 56.767 54.840 -0.007 0.000 0.752 171 L CB -0.996 41.059 42.059 -0.007 0.000 0.899 171 L HN 0.411 nan 8.230 nan 0.000 0.433 172 Y N 0.752 121.003 120.300 -0.082 0.000 2.053 172 Y HA -0.367 4.294 4.550 0.185 0.000 0.277 172 Y C 2.690 178.559 175.900 -0.052 0.000 1.159 172 Y CA 2.803 60.859 58.100 -0.074 0.000 1.125 172 Y CB -1.062 37.405 38.460 0.013 0.000 0.969 172 Y HN 0.437 nan 8.280 nan 0.000 0.492 173 T N -0.334 114.228 114.554 0.014 0.000 2.607 173 T HA -0.325 4.137 4.350 0.187 0.000 0.267 173 T C 2.043 176.730 174.700 -0.021 0.000 1.049 173 T CA 1.783 63.874 62.100 -0.015 0.000 1.162 173 T CB -0.796 68.063 68.868 -0.015 0.000 0.863 173 T HN 0.390 nan 8.240 nan 0.000 0.424 174 R N 1.154 121.644 120.500 -0.015 0.000 2.112 174 R HA -0.134 4.318 4.340 0.187 0.000 0.242 174 R C 2.557 178.857 176.300 0.000 0.000 1.137 174 R CA 2.120 58.236 56.100 0.027 0.000 0.944 174 R CB -0.682 29.609 30.300 -0.014 0.000 0.857 174 R HN 0.529 nan 8.270 nan 0.000 0.435 175 I N -0.030 120.424 120.570 -0.194 0.000 2.335 175 I HA -0.196 4.086 4.170 0.187 0.000 0.251 175 I C 2.470 178.373 176.117 -0.356 0.000 1.129 175 I CA 1.426 62.479 61.300 -0.412 0.000 1.402 175 I CB -0.582 37.049 38.000 -0.616 0.000 1.069 175 I HN 0.454 nan 8.210 nan 0.000 0.424 176 G N 0.584 109.219 108.800 -0.275 0.000 2.394 176 G HA2 -0.175 3.897 3.960 0.187 0.000 0.214 176 G HA3 -0.175 3.897 3.960 0.187 0.000 0.214 176 G C 1.767 176.742 174.900 0.126 0.000 1.176 176 G CA 0.174 45.174 45.100 -0.167 0.000 0.786 176 G HN 0.253 nan 8.290 nan 0.000 0.533 177 R N -0.536 120.078 120.500 0.191 0.000 2.170 177 R HA -0.135 4.317 4.340 0.187 0.000 0.242 177 R C 2.246 178.641 176.300 0.159 0.000 1.145 177 R CA 1.595 57.819 56.100 0.207 0.000 0.984 177 R CB -0.301 30.095 30.300 0.159 0.000 0.869 177 R HN 0.481 nan 8.270 nan 0.000 0.455 178 H N -2.009 117.120 119.070 0.099 0.000 2.399 178 H HA -0.058 4.612 4.556 0.190 0.000 0.300 178 H C 1.486 176.951 175.328 0.229 0.000 1.048 178 H CA 1.222 57.372 56.048 0.169 0.000 1.370 178 H CB -0.310 29.600 29.762 0.248 0.000 1.428 178 H HN 0.175 nan 8.280 nan 0.000 0.534 179 Y N 0.446 120.845 120.300 0.166 0.000 2.163 179 Y HA -0.160 4.503 4.550 0.187 0.000 0.288 179 Y C 1.320 177.185 175.900 -0.057 0.000 1.136 179 Y CA 1.325 59.461 58.100 0.059 0.000 1.147 179 Y CB -0.680 37.618 38.460 -0.269 0.000 0.987 179 Y HN 0.125 nan 8.280 nan 0.000 0.509 180 F N -0.065 119.925 119.950 0.067 0.000 2.805 180 F HA 0.014 4.654 4.527 0.189 0.000 0.301 180 F C 2.205 177.913 175.800 -0.153 0.000 1.196 180 F CA 0.121 58.059 58.000 -0.105 0.000 1.439 180 F CB -0.220 38.835 39.000 0.092 0.000 1.117 180 F HN 0.212 nan 8.300 nan 0.000 0.581 181 A N -0.368 122.476 122.820 0.039 0.000 1.970 181 A HA -0.125 4.308 4.320 0.187 0.000 0.216 181 A C 1.329 178.867 177.584 -0.076 0.000 1.170 181 A CA 0.394 52.424 52.037 -0.012 0.000 0.645 181 A CB -0.375 18.623 19.000 -0.004 0.000 0.816 181 A HN 0.288 nan 8.150 nan 0.000 0.447 182 N N 0.089 118.721 118.700 -0.114 0.000 2.513 182 N HA 0.131 4.983 4.740 0.187 0.000 0.268 182 N C -2.127 173.281 175.510 -0.171 0.000 1.180 182 N CA -1.480 51.483 53.050 -0.144 0.000 0.948 182 N CB 1.370 39.748 38.487 -0.181 0.000 1.083 182 N HN -0.082 nan 8.380 nan 0.000 0.455 183 P HA -0.054 nan 4.420 nan 0.000 0.214 183 P C 0.903 178.132 177.300 -0.118 0.000 1.162 183 P CA 1.041 64.056 63.100 -0.141 0.000 0.874 183 P CB 0.208 31.846 31.700 -0.104 0.000 0.784 184 E N -0.396 119.750 120.200 -0.090 0.000 2.233 184 E HA -0.263 4.199 4.350 0.187 0.000 0.199 184 E C 1.741 178.314 176.600 -0.046 0.000 1.004 184 E CA 1.278 57.646 56.400 -0.053 0.000 0.819 184 E CB -0.380 29.294 29.700 -0.043 0.000 0.738 184 E HN 0.101 nan 8.360 nan 0.000 0.478 185 A N 0.778 123.514 122.820 -0.140 0.000 1.855 185 A HA -0.087 4.345 4.320 0.187 0.000 0.213 185 A C 2.066 179.710 177.584 0.101 0.000 1.195 185 A CA 1.038 52.973 52.037 -0.171 0.000 0.610 185 A CB -0.306 18.177 19.000 -0.862 0.000 0.837 185 A HN 0.127 nan 8.150 nan 0.000 0.444 186 R N -0.418 120.058 120.500 -0.039 0.000 2.117 186 R HA -0.142 4.310 4.340 0.187 0.000 0.243 186 R C 2.590 178.947 176.300 0.096 0.000 1.143 186 R CA 1.565 57.540 56.100 -0.208 0.000 0.968 186 R CB -0.384 29.468 30.300 -0.746 0.000 0.863 186 R HN 0.554 nan 8.270 nan 0.000 0.444 187 S N 0.683 116.408 115.700 0.041 0.000 2.345 187 S HA -0.106 4.476 4.470 0.187 0.000 0.220 187 S C 1.882 176.532 174.600 0.084 0.000 1.031 187 S CA 0.862 59.101 58.200 0.064 0.000 0.996 187 S CB -0.196 63.024 63.200 0.033 0.000 0.882 187 S HN 0.200 nan 8.310 nan 0.000 0.445 188 L N 2.039 123.340 121.223 0.129 0.000 2.021 188 L HA -0.080 4.372 4.340 0.187 0.000 0.215 188 L C 2.495 179.431 176.870 0.109 0.000 1.074 188 L CA 2.297 57.244 54.840 0.178 0.000 0.760 188 L CB -1.326 40.908 42.059 0.292 0.000 0.889 188 L HN 0.362 nan 8.230 nan 0.000 0.433 189 A N -0.571 122.321 122.820 0.120 0.000 1.841 189 A HA -0.233 4.200 4.320 0.187 0.000 0.216 189 A C 2.261 179.386 177.584 -0.764 0.000 1.199 189 A CA 2.176 54.005 52.037 -0.347 0.000 0.621 189 A CB -1.112 17.875 19.000 -0.022 0.000 0.835 189 A HN 0.489 nan 8.150 nan 0.000 0.445 190 L N -0.651 120.372 121.223 -0.332 0.000 2.010 190 L HA -0.293 4.159 4.340 0.187 0.000 0.219 190 L C 2.842 179.413 176.870 -0.497 0.000 1.077 190 L CA 1.618 56.248 54.840 -0.351 0.000 0.773 190 L CB -1.142 40.817 42.059 -0.167 0.000 0.892 190 L HN 0.553 nan 8.230 nan 0.000 0.436 191 G N -0.551 108.103 108.800 -0.243 0.000 2.480 191 G HA2 -0.355 3.717 3.960 0.187 0.000 0.216 191 G HA3 -0.355 3.717 3.960 0.187 0.000 0.216 191 G C 1.417 176.269 174.900 -0.081 0.000 1.200 191 G CA 0.905 45.950 45.100 -0.091 0.000 0.782 191 G HN 0.335 nan 8.290 nan 0.000 0.554 192 F N 1.023 120.788 119.950 -0.308 0.000 2.087 192 F HA -0.191 4.449 4.527 0.188 0.000 0.299 192 F C 2.517 178.194 175.800 -0.204 0.000 1.100 192 F CA 1.553 59.340 58.000 -0.356 0.000 1.226 192 F CB -0.572 37.902 39.000 -0.876 0.000 0.983 192 F HN 0.324 nan 8.300 nan 0.000 0.479 193 Y N -0.641 119.455 120.300 -0.340 0.000 2.070 193 Y HA -0.295 4.367 4.550 0.186 0.000 0.279 193 Y C 2.787 178.583 175.900 -0.173 0.000 1.134 193 Y CA 1.526 59.410 58.100 -0.359 0.000 1.113 193 Y CB -1.130 37.180 38.460 -0.250 0.000 0.981 193 Y HN 0.145 nan 8.280 nan 0.000 0.487 194 H N -0.191 118.896 119.070 0.028 0.000 2.319 194 H HA -0.232 4.436 4.556 0.187 0.000 0.297 194 H C 2.246 177.543 175.328 -0.052 0.000 1.097 194 H CA 1.366 57.407 56.048 -0.011 0.000 1.285 194 H CB -0.115 29.652 29.762 0.008 0.000 1.368 194 H HN 0.078 nan 8.280 nan 0.000 0.495 195 K N 1.533 121.973 120.400 0.067 0.000 2.020 195 K HA -0.167 4.265 4.320 0.187 0.000 0.212 195 K C 2.097 178.679 176.600 -0.031 0.000 1.050 195 K CA 1.361 57.654 56.287 0.010 0.000 0.929 195 K CB -0.640 31.864 32.500 0.007 0.000 0.714 195 K HN 0.234 nan 8.250 nan 0.000 0.443 196 L N 0.197 121.345 121.223 -0.124 0.000 1.971 196 L HA -0.243 4.209 4.340 0.187 0.000 0.215 196 L C 2.606 179.471 176.870 -0.008 0.000 1.072 196 L CA 1.933 56.760 54.840 -0.022 0.000 0.758 196 L CB -0.999 40.979 42.059 -0.134 0.000 0.889 196 L HN 0.392 nan 8.230 nan 0.000 0.433 197 S N -0.574 115.089 115.700 -0.062 0.000 2.387 197 S HA -0.256 4.326 4.470 0.187 0.000 0.230 197 S C 2.001 176.501 174.600 -0.168 0.000 1.035 197 S CA 1.421 59.535 58.200 -0.143 0.000 1.014 197 S CB -0.118 63.038 63.200 -0.074 0.000 0.836 197 S HN 0.463 nan 8.310 nan 0.000 0.466 198 A N 1.567 124.332 122.820 -0.091 0.000 1.841 198 A HA 0.071 4.503 4.320 0.187 0.000 0.214 198 A C 2.206 179.732 177.584 -0.097 0.000 1.195 198 A CA 1.478 53.468 52.037 -0.078 0.000 0.611 198 A CB -1.042 17.940 19.000 -0.030 0.000 0.835 198 A HN 0.555 nan 8.150 nan 0.000 0.443 199 L N -0.728 120.463 121.223 -0.052 0.000 2.089 199 L HA -0.313 4.139 4.340 0.187 0.000 0.213 199 L C 2.838 179.627 176.870 -0.133 0.000 1.079 199 L CA 1.608 56.444 54.840 -0.007 0.000 0.758 199 L CB -0.760 41.381 42.059 0.137 0.000 0.891 199 L HN 0.698 nan 8.230 nan 0.000 0.433 200 C N -1.169 117.850 119.300 -0.468 0.000 2.453 200 C HA -0.127 4.445 4.460 0.187 0.000 0.277 200 C C 3.240 177.992 174.990 -0.396 0.000 1.262 200 C CA 1.313 59.812 59.018 -0.866 0.000 1.718 200 C CB -0.337 26.484 27.740 -1.532 0.000 2.031 200 C HN 0.499 nan 8.230 nan 0.000 0.480 201 S N 0.257 115.788 115.700 -0.283 0.000 2.348 201 S HA -0.166 4.416 4.470 0.187 0.000 0.221 201 S C 1.543 176.075 174.600 -0.114 0.000 1.033 201 S CA 1.686 59.785 58.200 -0.169 0.000 1.010 201 S CB -0.428 62.693 63.200 -0.131 0.000 0.891 201 S HN 0.725 nan 8.310 nan 0.000 0.442 202 E N 0.162 120.306 120.200 -0.092 0.000 2.515 202 E HA 0.073 4.535 4.350 0.187 0.000 0.201 202 E C 1.169 177.746 176.600 -0.039 0.000 1.071 202 E CA 0.290 56.659 56.400 -0.052 0.000 0.880 202 E CB -0.312 29.369 29.700 -0.033 0.000 0.828 202 E HN 0.581 nan 8.360 nan 0.000 0.540 203 G N 1.358 110.124 108.800 -0.057 0.000 2.258 203 G HA2 -0.362 3.710 3.960 0.187 0.000 0.274 203 G HA3 -0.362 3.710 3.960 0.187 0.000 0.274 203 G C 0.679 175.588 174.900 0.015 0.000 1.021 203 G CA 0.316 45.402 45.100 -0.024 0.000 0.798 203 G HN 0.436 nan 8.290 nan 0.000 0.507 204 A N -0.539 122.296 122.820 0.024 0.000 2.324 204 A HA 0.537 4.969 4.320 0.187 0.000 0.240 204 A C 1.785 179.424 177.584 0.092 0.000 1.347 204 A CA 1.417 53.484 52.037 0.050 0.000 1.036 204 A CB -1.364 17.663 19.000 0.045 0.000 0.917 204 A HN 2.029 nan 8.150 nan 0.000 0.519 205 H N -1.767 117.370 119.070 0.111 0.000 2.483 205 H HA -0.268 4.400 4.556 0.187 0.000 0.292 205 H C 1.648 177.035 175.328 0.099 0.000 1.128 205 H CA 2.833 58.968 56.048 0.144 0.000 1.197 205 H CB -1.207 28.624 29.762 0.115 0.000 1.353 205 H HN 0.842 nan 8.280 nan 0.000 0.514 206 D N -0.243 120.203 120.400 0.075 0.000 2.349 206 D HA 0.073 4.825 4.640 0.187 0.000 0.224 206 D C 1.816 178.166 176.300 0.082 0.000 1.029 206 D CA 0.584 54.623 54.000 0.066 0.000 0.879 206 D CB -0.207 40.622 40.800 0.048 0.000 0.906 206 D HN 0.830 nan 8.370 nan 0.000 0.528 207 Q N -0.590 119.265 119.800 0.091 0.000 2.247 207 Q HA 0.167 4.619 4.340 0.187 0.000 0.211 207 Q C 2.108 178.171 176.000 0.105 0.000 0.861 207 Q CA -0.022 55.837 55.803 0.093 0.000 0.949 207 Q CB 1.225 30.011 28.738 0.079 0.000 1.115 207 Q HN 0.461 nan 8.270 nan 0.000 0.507 208 V N 0.341 120.321 119.914 0.110 0.000 2.237 208 V HA -0.308 3.924 4.120 0.187 0.000 0.245 208 V C 1.870 178.023 176.094 0.099 0.000 1.046 208 V CA 2.039 64.388 62.300 0.083 0.000 1.007 208 V CB -0.663 31.160 31.823 -0.000 0.000 0.638 208 V HN 0.399 nan 8.190 nan 0.000 0.445 209 Y N 1.622 121.923 120.300 0.002 0.000 2.014 209 Y HA -0.301 4.360 4.550 0.186 0.000 0.272 209 Y C 2.725 178.652 175.900 0.045 0.000 1.164 209 Y CA 2.176 60.280 58.100 0.007 0.000 1.114 209 Y CB -0.589 37.866 38.460 -0.008 0.000 0.961 209 Y HN 0.325 nan 8.280 nan 0.000 0.489 210 E N -0.648 119.529 120.200 -0.038 0.000 2.114 210 E HA -0.237 4.226 4.350 0.187 0.000 0.199 210 E C 2.074 178.648 176.600 -0.044 0.000 1.008 210 E CA 2.060 58.414 56.400 -0.076 0.000 0.810 210 E CB -0.864 28.856 29.700 0.034 0.000 0.739 210 E HN 0.542 nan 8.360 nan 0.000 0.456 211 T N 1.657 116.235 114.554 0.040 0.000 2.590 211 T HA -0.101 4.362 4.350 0.187 0.000 0.257 211 T C 2.267 177.092 174.700 0.207 0.000 1.080 211 T CA 1.572 63.753 62.100 0.135 0.000 1.180 211 T CB -0.575 68.387 68.868 0.157 0.000 0.865 211 T HN -0.032 nan 8.240 nan 0.000 0.403 212 V N 2.933 122.991 119.914 0.241 0.000 2.317 212 V HA -0.299 3.933 4.120 0.187 0.000 0.251 212 V C 2.684 178.824 176.094 0.076 0.000 1.065 212 V CA 2.429 64.919 62.300 0.317 0.000 1.049 212 V CB -0.839 31.118 31.823 0.223 0.000 0.651 212 V HN 0.471 nan 8.190 nan 0.000 0.450 213 R N 1.423 121.838 120.500 -0.142 0.000 2.096 213 R HA -0.232 4.220 4.340 0.187 0.000 0.240 213 R C 2.271 178.520 176.300 -0.084 0.000 1.139 213 R CA 2.502 58.459 56.100 -0.239 0.000 0.952 213 R CB -0.870 29.114 30.300 -0.528 0.000 0.854 213 R HN 0.545 nan 8.270 nan 0.000 0.436 214 R N -0.974 119.521 120.500 -0.010 0.000 2.075 214 R HA -0.229 4.223 4.340 0.187 0.000 0.230 214 R C 2.243 178.590 176.300 0.079 0.000 1.140 214 R CA 1.740 57.884 56.100 0.073 0.000 0.928 214 R CB -0.966 29.398 30.300 0.107 0.000 0.834 214 R HN 0.413 nan 8.270 nan 0.000 0.429 215 Y N 1.174 121.455 120.300 -0.031 0.000 2.132 215 Y HA -0.242 4.421 4.550 0.188 0.000 0.280 215 Y C 1.992 177.775 175.900 -0.194 0.000 1.193 215 Y CA 1.942 59.941 58.100 -0.168 0.000 1.157 215 Y CB -0.980 37.133 38.460 -0.579 0.000 0.966 215 Y HN 0.290 nan 8.280 nan 0.000 0.511 216 G N -1.365 107.216 108.800 -0.366 0.000 2.433 216 G HA2 -0.381 3.692 3.960 0.187 0.000 0.216 216 G HA3 -0.381 3.692 3.960 0.187 0.000 0.216 216 G C 1.498 176.209 174.900 -0.314 0.000 1.186 216 G CA 1.214 46.065 45.100 -0.415 0.000 0.779 216 G HN 0.598 nan 8.290 nan 0.000 0.543 217 H N 0.647 119.578 119.070 -0.232 0.000 2.319 217 H HA -0.058 4.609 4.556 0.186 0.000 0.299 217 H C 2.498 177.730 175.328 -0.160 0.000 1.092 217 H CA 2.215 58.164 56.048 -0.165 0.000 1.302 217 H CB -0.197 29.507 29.762 -0.097 0.000 1.373 217 H HN 0.363 nan 8.280 nan 0.000 0.497 218 E N -0.079 119.964 120.200 -0.263 0.000 2.007 218 E HA -0.161 4.301 4.350 0.187 0.000 0.194 218 E C 2.635 179.091 176.600 -0.239 0.000 0.999 218 E CA 1.886 58.139 56.400 -0.245 0.000 0.811 218 E CB -0.387 29.288 29.700 -0.041 0.000 0.762 218 E HN 0.598 nan 8.360 nan 0.000 0.450 219 S N -0.541 114.964 115.700 -0.324 0.000 2.402 219 S HA -0.153 4.429 4.470 0.187 0.000 0.233 219 S C 2.200 176.606 174.600 -0.323 0.000 1.030 219 S CA 1.253 59.280 58.200 -0.289 0.000 1.003 219 S CB -0.969 61.761 63.200 -0.783 0.000 0.813 219 S HN 0.336 nan 8.310 nan 0.000 0.477 220 G N 1.232 109.787 108.800 -0.407 0.000 2.421 220 G HA2 -0.183 3.889 3.960 0.187 0.000 0.216 220 G HA3 -0.183 3.889 3.960 0.187 0.000 0.216 220 G C 1.343 176.002 174.900 -0.401 0.000 1.171 220 G CA 0.800 45.648 45.100 -0.419 0.000 0.775 220 G HN 0.634 nan 8.290 nan 0.000 0.543 221 E N -0.014 119.984 120.200 -0.337 0.000 2.085 221 E HA -0.117 4.345 4.350 0.187 0.000 0.194 221 E C 2.522 179.095 176.600 -0.045 0.000 0.994 221 E CA 0.758 57.045 56.400 -0.188 0.000 0.801 221 E CB -0.164 29.395 29.700 -0.235 0.000 0.743 221 E HN 0.536 nan 8.360 nan 0.000 0.453 222 I N 0.681 121.255 120.570 0.006 0.000 2.099 222 I HA -0.292 3.990 4.170 0.187 0.000 0.239 222 I C 2.510 178.734 176.117 0.178 0.000 1.066 222 I CA 1.330 62.700 61.300 0.117 0.000 1.324 222 I CB -0.716 37.427 38.000 0.237 0.000 1.037 222 I HN 0.474 nan 8.210 nan 0.000 0.401 223 W N 2.217 123.594 121.300 0.128 0.000 2.341 223 W HA -0.256 4.512 4.660 0.180 0.000 0.283 223 W C 2.236 178.798 176.519 0.073 0.000 1.215 223 W CA 1.814 59.204 57.345 0.074 0.000 1.211 223 W CB -0.584 28.702 29.460 -0.291 0.000 1.131 223 W HN 0.357 nan 8.180 nan 0.000 0.552 224 H N -0.293 118.642 119.070 -0.225 0.000 2.357 224 H HA -0.061 4.606 4.556 0.186 0.000 0.301 224 H C 2.502 177.653 175.328 -0.294 0.000 1.082 224 H CA 1.400 57.273 56.048 -0.293 0.000 1.342 224 H CB 0.134 29.828 29.762 -0.115 0.000 1.389 224 H HN 0.046 nan 8.280 nan 0.000 0.511 225 R N 0.085 120.547 120.500 -0.064 0.000 2.092 225 R HA -0.070 4.382 4.340 0.187 0.000 0.231 225 R C 2.252 178.454 176.300 -0.163 0.000 1.119 225 R CA 0.991 57.034 56.100 -0.095 0.000 0.970 225 R CB -0.039 30.231 30.300 -0.049 0.000 0.864 225 R HN 0.342 nan 8.270 nan 0.000 0.440 226 M N 0.182 119.651 119.600 -0.217 0.000 2.279 226 M HA -0.201 4.391 4.480 0.187 0.000 0.264 226 M C 2.357 178.427 176.300 -0.382 0.000 1.062 226 M CA 1.574 56.721 55.300 -0.256 0.000 1.099 226 M CB -0.056 32.419 32.600 -0.207 0.000 1.394 226 M HN 0.208 nan 8.290 nan 0.000 0.426 227 Q N 1.053 120.512 119.800 -0.568 0.000 2.165 227 Q HA -0.011 4.441 4.340 0.187 0.000 0.197 227 Q C 1.167 177.003 176.000 -0.272 0.000 0.952 227 Q CA 0.884 56.380 55.803 -0.511 0.000 0.848 227 Q CB 0.263 28.593 28.738 -0.680 0.000 0.931 227 Q HN 0.355 nan 8.270 nan 0.000 0.470 228 K N 0.000 120.259 120.400 -0.235 0.000 2.780 228 K HA 0.000 4.432 4.320 0.187 0.000 0.191 228 K CA 0.000 56.194 56.287 -0.156 0.000 0.838 228 K CB 0.000 32.416 32.500 -0.140 0.000 1.064 228 K HN 0.000 nan 8.250 nan 0.000 0.543