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 3fm9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFKAVLFDLD GVITDPAEYH FRAWKALAEE IGINGVDRQF NEQLKGVSRE DATA SEQUENCE DSLQKILDLA DKKVSAEEFK ELAKRKNDNY VKMIQDVSPA DVYPGILQLL DATA SEQUENCE KDLRSNKIKI ALASASKNGP FLLERMNLTG YFDAIADPAE VAASKPAPDI DATA SEQUENCE FIAAAHAVGV APSESIGLED SQAGIQAIKD SGALPIGVGR PEDLGDDIVI DATA SEQUENCE VPDTSHYTLE FLKEVWLQKQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.015 176.300 -0.474 0.000 1.140 1 M CA 0.000 55.173 55.300 -0.212 0.000 0.988 1 M CB 0.000 32.745 32.600 0.242 0.000 1.302 2 F N 2.507 121.823 119.950 -1.056 0.000 2.657 2 F HA 0.141 4.685 4.527 0.029 0.000 0.354 2 F C 0.446 175.931 175.800 -0.524 0.000 1.148 2 F CA 0.649 57.929 58.000 -1.201 0.000 1.368 2 F CB 0.045 37.946 39.000 -1.832 0.000 1.036 2 F HN 0.039 nan 8.300 nan 0.000 0.619 3 K N 1.430 121.721 120.400 -0.182 0.000 2.402 3 K HA 0.634 4.974 4.320 0.033 0.000 0.204 3 K C -0.445 176.152 176.600 -0.006 0.000 1.056 3 K CA 0.206 56.422 56.287 -0.120 0.000 1.069 3 K CB 0.937 33.395 32.500 -0.069 0.000 0.888 3 K HN 0.802 nan 8.250 nan 0.000 0.546 4 A N 0.221 123.091 122.820 0.084 0.000 2.610 4 A HA 0.670 5.010 4.320 0.033 0.000 0.291 4 A C -1.617 175.993 177.584 0.044 0.000 1.086 4 A CA -0.645 51.440 52.037 0.081 0.000 0.677 4 A CB 1.548 20.583 19.000 0.059 0.000 1.278 4 A HN -0.102 nan 8.150 nan 0.000 0.414 5 V N 0.766 120.689 119.914 0.015 0.000 2.686 5 V HA 0.531 4.671 4.120 0.033 0.000 0.306 5 V C -0.920 175.141 176.094 -0.054 0.000 1.065 5 V CA -0.301 61.910 62.300 -0.149 0.000 0.894 5 V CB 1.521 33.199 31.823 -0.242 0.000 1.004 5 V HN 0.729 nan 8.190 nan 0.000 0.424 6 L N 4.588 125.744 121.223 -0.111 0.000 2.305 6 L HA 0.647 5.006 4.340 0.033 0.000 0.284 6 L C -1.117 175.801 176.870 0.081 0.000 1.013 6 L CA -0.191 54.732 54.840 0.138 0.000 0.819 6 L CB 1.279 43.519 42.059 0.301 0.000 1.227 6 L HN 0.419 nan 8.230 nan 0.000 0.417 7 F N 0.842 120.913 119.950 0.202 0.000 2.443 7 F HA 0.353 4.971 4.527 0.151 0.000 0.335 7 F C 0.527 176.445 175.800 0.196 0.000 1.104 7 F CA -0.508 57.614 58.000 0.203 0.000 1.013 7 F CB 1.449 40.607 39.000 0.262 0.000 1.136 7 F HN 0.411 nan 8.300 nan 0.000 0.470 8 D N 1.656 122.271 120.400 0.359 0.000 2.312 8 D HA 0.170 4.830 4.640 0.033 0.000 0.248 8 D C 0.562 177.016 176.300 0.257 0.000 1.086 8 D CA -0.226 53.922 54.000 0.248 0.000 0.948 8 D CB 1.412 42.351 40.800 0.232 0.000 1.162 8 D HN 0.387 nan 8.370 nan 0.000 0.446 9 L N 1.881 123.198 121.223 0.158 0.000 1.995 9 L HA 0.117 4.477 4.340 0.033 0.000 0.206 9 L C 0.008 176.957 176.870 0.132 0.000 1.098 9 L CA 1.209 56.121 54.840 0.120 0.000 0.762 9 L CB -0.762 41.325 42.059 0.047 0.000 0.900 9 L HN 0.377 nan 8.230 nan 0.000 0.441 10 D N 0.301 120.771 120.400 0.117 0.000 2.531 10 D HA 0.337 4.997 4.640 0.033 0.000 0.239 10 D C 1.165 177.566 176.300 0.169 0.000 1.144 10 D CA 1.338 55.413 54.000 0.125 0.000 0.869 10 D CB 0.425 41.300 40.800 0.126 0.000 1.160 10 D HN 0.663 nan 8.370 nan 0.000 0.484 11 G N 0.872 109.791 108.800 0.197 0.000 2.268 11 G HA2 -0.314 3.666 3.960 0.033 0.000 0.240 11 G HA3 -0.314 3.666 3.960 0.033 0.000 0.240 11 G C 0.937 176.116 174.900 0.465 0.000 1.010 11 G CA 0.322 45.611 45.100 0.315 0.000 0.618 11 G HN 0.463 nan 8.290 nan 0.000 0.516 12 V N 0.265 120.429 119.914 0.417 0.000 2.854 12 V HA 0.382 4.522 4.120 0.033 0.000 0.236 12 V C 2.361 178.794 176.094 0.565 0.000 1.157 12 V CA 1.337 63.939 62.300 0.505 0.000 1.187 12 V CB -0.040 32.044 31.823 0.435 0.000 0.949 12 V HN 0.316 nan 8.190 nan 0.000 0.488 13 I N -0.745 120.036 120.570 0.351 0.000 2.867 13 I HA 0.115 4.305 4.170 0.033 0.000 0.265 13 I C 0.984 177.090 176.117 -0.017 0.000 1.162 13 I CA 1.103 62.542 61.300 0.231 0.000 1.471 13 I CB 0.754 38.849 38.000 0.158 0.000 1.123 13 I HN 0.328 nan 8.210 nan 0.000 0.440 14 T N -0.880 113.533 114.554 -0.235 0.000 2.802 14 T HA 0.169 4.539 4.350 0.033 0.000 0.311 14 T C -1.941 172.459 174.700 -0.500 0.000 1.405 14 T CA -0.590 61.224 62.100 -0.476 0.000 1.016 14 T CB 1.936 70.698 68.868 -0.177 0.000 1.352 14 T HN -0.086 nan 8.240 nan 0.000 0.498 15 D N 2.327 122.475 120.400 -0.421 0.000 2.460 15 D HA 0.409 5.069 4.640 0.033 0.000 0.232 15 D C -1.261 175.115 176.300 0.128 0.000 1.079 15 D CA -2.148 51.791 54.000 -0.102 0.000 0.864 15 D CB 1.781 42.568 40.800 -0.022 0.000 1.048 15 D HN 0.251 nan 8.370 nan 0.000 0.523 16 P HA 0.003 nan 4.420 nan 0.000 0.229 16 P C 1.187 178.810 177.300 0.537 0.000 1.160 16 P CA 0.188 63.536 63.100 0.414 0.000 0.777 16 P CB 0.388 32.373 31.700 0.475 0.000 0.814 17 A N 1.579 124.628 122.820 0.381 0.000 1.896 17 A HA -0.283 4.057 4.320 0.033 0.000 0.220 17 A C 2.388 180.177 177.584 0.342 0.000 1.206 17 A CA 2.522 54.760 52.037 0.335 0.000 0.647 17 A CB -1.544 17.566 19.000 0.183 0.000 0.828 17 A HN 0.240 nan 8.150 nan 0.000 0.455 18 E N -1.254 119.072 120.200 0.211 0.000 2.153 18 E HA -0.182 4.187 4.350 0.033 0.000 0.194 18 E C 1.603 178.260 176.600 0.096 0.000 0.988 18 E CA 1.663 58.125 56.400 0.105 0.000 0.811 18 E CB -0.437 29.194 29.700 -0.115 0.000 0.746 18 E HN 0.765 nan 8.360 nan 0.000 0.466 19 Y N -1.207 119.211 120.300 0.197 0.000 2.286 19 Y HA -0.022 4.548 4.550 0.032 0.000 0.293 19 Y C 2.122 178.123 175.900 0.168 0.000 1.124 19 Y CA 1.527 59.676 58.100 0.081 0.000 1.178 19 Y CB -0.243 38.160 38.460 -0.095 0.000 1.010 19 Y HN 0.229 nan 8.280 nan 0.000 0.536 20 H N -1.945 117.442 119.070 0.529 0.000 2.457 20 H HA -0.149 4.425 4.556 0.030 0.000 0.294 20 H C 1.742 177.341 175.328 0.451 0.000 1.064 20 H CA 1.589 57.883 56.048 0.411 0.000 1.330 20 H CB -0.241 29.744 29.762 0.372 0.000 1.395 20 H HN 0.259 nan 8.280 nan 0.000 0.541 21 F N 1.554 121.739 119.950 0.392 0.000 2.113 21 F HA -0.095 4.450 4.527 0.031 0.000 0.297 21 F C 2.077 178.019 175.800 0.236 0.000 1.103 21 F CA 1.338 59.535 58.000 0.329 0.000 1.248 21 F CB -0.156 38.969 39.000 0.207 0.000 0.999 21 F HN -0.124 nan 8.300 nan 0.000 0.475 22 R N -0.016 120.506 120.500 0.036 0.000 2.120 22 R HA -0.084 4.276 4.340 0.033 0.000 0.234 22 R C 2.415 178.664 176.300 -0.086 0.000 1.123 22 R CA 1.117 57.144 56.100 -0.123 0.000 0.975 22 R CB -0.728 29.539 30.300 -0.055 0.000 0.866 22 R HN 0.373 nan 8.270 nan 0.000 0.446 23 A N 0.154 122.961 122.820 -0.020 0.000 1.873 23 A HA -0.154 4.186 4.320 0.033 0.000 0.215 23 A C 1.706 179.214 177.584 -0.127 0.000 1.186 23 A CA 0.970 52.943 52.037 -0.105 0.000 0.616 23 A CB -0.764 18.150 19.000 -0.142 0.000 0.823 23 A HN 0.456 nan 8.150 nan 0.000 0.442 24 W N -0.207 121.118 121.300 0.041 0.000 2.436 24 W HA 0.026 4.705 4.660 0.032 0.000 0.284 24 W C 2.333 178.806 176.519 -0.077 0.000 1.225 24 W CA 0.980 58.341 57.345 0.026 0.000 1.271 24 W CB 0.084 29.625 29.460 0.135 0.000 1.114 24 W HN 0.202 nan 8.180 nan 0.000 0.559 25 K N 0.307 120.699 120.400 -0.014 0.000 2.057 25 K HA -0.137 4.203 4.320 0.033 0.000 0.206 25 K C 2.281 178.837 176.600 -0.075 0.000 1.050 25 K CA 1.419 57.614 56.287 -0.153 0.000 0.935 25 K CB -0.476 31.770 32.500 -0.423 0.000 0.715 25 K HN 0.083 nan 8.250 nan 0.000 0.439 26 A N 1.265 124.042 122.820 -0.072 0.000 1.908 26 A HA -0.195 4.145 4.320 0.033 0.000 0.218 26 A C 2.048 179.620 177.584 -0.019 0.000 1.181 26 A CA 1.366 53.373 52.037 -0.050 0.000 0.627 26 A CB -0.590 18.374 19.000 -0.059 0.000 0.818 26 A HN 0.259 nan 8.150 nan 0.000 0.445 27 L N -0.468 120.763 121.223 0.013 0.000 2.046 27 L HA -0.026 4.334 4.340 0.033 0.000 0.208 27 L C 2.626 179.524 176.870 0.046 0.000 1.077 27 L CA 2.213 57.078 54.840 0.042 0.000 0.747 27 L CB -0.752 41.372 42.059 0.107 0.000 0.896 27 L HN 0.338 nan 8.230 nan 0.000 0.432 28 A N -1.370 121.482 122.820 0.054 0.000 2.016 28 A HA -0.109 4.231 4.320 0.033 0.000 0.217 28 A C 2.123 179.699 177.584 -0.013 0.000 1.162 28 A CA 1.101 53.147 52.037 0.015 0.000 0.662 28 A CB -0.447 18.547 19.000 -0.009 0.000 0.812 28 A HN 0.558 nan 8.150 nan 0.000 0.450 29 E N -0.412 119.777 120.200 -0.019 0.000 2.077 29 E HA -0.205 4.165 4.350 0.033 0.000 0.193 29 E C 1.908 178.498 176.600 -0.017 0.000 0.989 29 E CA 1.222 57.608 56.400 -0.024 0.000 0.800 29 E CB -0.084 29.598 29.700 -0.030 0.000 0.746 29 E HN 0.790 nan 8.360 nan 0.000 0.452 30 E N 0.975 121.167 120.200 -0.013 0.000 2.427 30 E HA -0.102 4.268 4.350 0.033 0.000 0.196 30 E C 1.525 178.121 176.600 -0.008 0.000 1.028 30 E CA 0.496 56.889 56.400 -0.011 0.000 0.864 30 E CB 0.182 29.875 29.700 -0.013 0.000 0.813 30 E HN 0.376 nan 8.360 nan 0.000 0.514 31 I N -4.311 116.255 120.570 -0.006 0.000 3.947 31 I HA 0.484 4.674 4.170 0.033 0.000 0.327 31 I C 0.714 176.826 176.117 -0.010 0.000 1.519 31 I CA -0.009 61.288 61.300 -0.005 0.000 1.122 31 I CB 0.850 38.849 38.000 -0.001 0.000 1.146 31 I HN 0.014 nan 8.210 nan 0.000 0.442 32 G N 2.689 111.480 108.800 -0.014 0.000 2.272 32 G HA2 -0.227 3.753 3.960 0.033 0.000 0.280 32 G HA3 -0.227 3.753 3.960 0.033 0.000 0.280 32 G C -0.254 174.631 174.900 -0.025 0.000 1.067 32 G CA 0.258 45.347 45.100 -0.018 0.000 0.902 32 G HN 0.547 nan 8.290 nan 0.000 0.500 33 I N 0.059 120.609 120.570 -0.035 0.000 2.406 33 I HA 0.289 4.479 4.170 0.033 0.000 0.290 33 I C -0.273 175.799 176.117 -0.076 0.000 0.999 33 I CA -1.145 60.122 61.300 -0.054 0.000 1.124 33 I CB 1.574 39.537 38.000 -0.062 0.000 1.289 33 I HN -0.055 nan 8.210 nan 0.000 0.441 34 N N 3.764 122.417 118.700 -0.078 0.000 2.518 34 N HA 0.507 5.267 4.740 0.033 0.000 0.283 34 N C 0.803 176.229 175.510 -0.140 0.000 1.119 34 N CA 0.482 53.482 53.050 -0.084 0.000 0.983 34 N CB 1.749 40.202 38.487 -0.056 0.000 1.139 34 N HN 0.959 nan 8.380 nan 0.000 0.465 35 G N -0.256 108.457 108.800 -0.145 0.000 2.296 35 G HA2 -0.220 3.759 3.960 0.033 0.000 0.188 35 G HA3 -0.220 3.759 3.960 0.033 0.000 0.188 35 G C -0.297 174.408 174.900 -0.325 0.000 1.000 35 G CA -0.399 44.577 45.100 -0.207 0.000 0.672 35 G HN 0.443 nan 8.290 nan 0.000 0.483 36 V N 3.597 123.331 119.914 -0.300 0.000 2.229 36 V HA 0.445 4.585 4.120 0.033 0.000 0.245 36 V C 0.297 176.500 176.094 0.182 0.000 1.243 36 V CA 0.450 62.632 62.300 -0.196 0.000 1.176 36 V CB -0.061 31.683 31.823 -0.131 0.000 1.323 36 V HN 0.577 nan 8.190 nan 0.000 0.499 37 D N 2.617 123.200 120.400 0.306 0.000 2.449 37 D HA 0.280 4.940 4.640 0.033 0.000 0.250 37 D C 1.208 177.730 176.300 0.370 0.000 1.050 37 D CA -1.069 53.194 54.000 0.438 0.000 1.024 37 D CB 0.933 41.863 40.800 0.216 0.000 1.218 37 D HN 0.077 nan 8.370 nan 0.000 0.566 38 R N -0.506 119.986 120.500 -0.013 0.000 2.112 38 R HA -0.246 4.114 4.340 0.033 0.000 0.242 38 R C 1.695 177.867 176.300 -0.214 0.000 1.137 38 R CA 1.722 57.485 56.100 -0.563 0.000 0.944 38 R CB -0.296 29.748 30.300 -0.426 0.000 0.857 38 R HN 0.422 nan 8.270 nan 0.000 0.435 39 Q N -0.353 119.419 119.800 -0.046 0.000 2.135 39 Q HA -0.196 4.164 4.340 0.033 0.000 0.204 39 Q C 1.920 177.943 176.000 0.038 0.000 0.981 39 Q CA 1.699 57.498 55.803 -0.006 0.000 0.856 39 Q CB -0.313 28.440 28.738 0.026 0.000 0.902 39 Q HN 0.467 nan 8.270 nan 0.000 0.425 40 F N 1.968 121.907 119.950 -0.018 0.000 2.186 40 F HA -0.169 4.378 4.527 0.033 0.000 0.299 40 F C 2.003 177.796 175.800 -0.010 0.000 1.090 40 F CA 1.366 59.365 58.000 -0.002 0.000 1.307 40 F CB -0.213 38.806 39.000 0.031 0.000 1.019 40 F HN 0.078 nan 8.300 nan 0.000 0.489 41 N N 1.149 119.904 118.700 0.092 0.000 2.069 41 N HA -0.240 4.520 4.740 0.033 0.000 0.191 41 N C 1.719 177.146 175.510 -0.138 0.000 1.031 41 N CA 2.091 55.145 53.050 0.007 0.000 0.852 41 N CB -0.517 38.039 38.487 0.115 0.000 1.018 41 N HN 0.509 nan 8.380 nan 0.000 0.423 42 E N -0.274 119.848 120.200 -0.130 0.000 2.169 42 E HA -0.271 4.099 4.350 0.033 0.000 0.202 42 E C 1.094 177.613 176.600 -0.136 0.000 1.016 42 E CA 1.448 57.782 56.400 -0.109 0.000 0.817 42 E CB -0.257 29.390 29.700 -0.088 0.000 0.736 42 E HN 0.754 nan 8.360 nan 0.000 0.462 43 Q N 0.224 119.893 119.800 -0.218 0.000 2.247 43 Q HA 0.098 4.458 4.340 0.033 0.000 0.234 43 Q C 0.971 176.794 176.000 -0.296 0.000 0.899 43 Q CA 0.219 55.880 55.803 -0.237 0.000 0.951 43 Q CB 0.128 28.715 28.738 -0.251 0.000 1.057 43 Q HN 0.241 nan 8.270 nan 0.000 0.444 44 L N -0.337 120.737 121.223 -0.248 0.000 3.016 44 L HA 0.304 4.664 4.340 0.033 0.000 0.267 44 L C 0.307 177.111 176.870 -0.110 0.000 1.182 44 L CA -0.512 54.200 54.840 -0.213 0.000 0.997 44 L CB 0.535 42.445 42.059 -0.248 0.000 1.354 44 L HN 0.192 nan 8.230 nan 0.000 0.569 45 K N 1.329 121.679 120.400 -0.083 0.000 2.472 45 K HA 0.112 4.452 4.320 0.033 0.000 0.280 45 K C 1.053 177.629 176.600 -0.040 0.000 1.028 45 K CA 0.882 57.143 56.287 -0.043 0.000 1.045 45 K CB 0.412 32.899 32.500 -0.022 0.000 0.902 45 K HN 0.225 nan 8.250 nan 0.000 0.478 46 G N 2.501 111.279 108.800 -0.036 0.000 2.390 46 G HA2 -0.230 3.749 3.960 0.033 0.000 0.299 46 G HA3 -0.230 3.749 3.960 0.033 0.000 0.299 46 G C -0.283 174.600 174.900 -0.028 0.000 1.002 46 G CA 0.277 45.362 45.100 -0.024 0.000 0.979 46 G HN 0.415 nan 8.290 nan 0.000 0.513 47 V N 0.367 120.255 119.914 -0.042 0.000 2.417 47 V HA 0.620 4.760 4.120 0.033 0.000 0.291 47 V C 1.112 177.205 176.094 -0.001 0.000 1.024 47 V CA -0.148 62.132 62.300 -0.033 0.000 0.861 47 V CB 1.665 33.445 31.823 -0.071 0.000 0.985 47 V HN 0.845 nan 8.190 nan 0.000 0.436 48 S N 4.576 120.288 115.700 0.020 0.000 2.553 48 S HA -0.072 4.418 4.470 0.033 0.000 0.293 48 S C 1.477 176.144 174.600 0.113 0.000 1.296 48 S CA 0.648 58.882 58.200 0.057 0.000 1.046 48 S CB 0.308 63.545 63.200 0.062 0.000 0.810 48 S HN 0.816 nan 8.310 nan 0.000 0.505 49 R N 2.164 122.757 120.500 0.155 0.000 2.091 49 R HA -0.138 4.222 4.340 0.033 0.000 0.238 49 R C 1.770 178.245 176.300 0.291 0.000 1.136 49 R CA 2.218 58.488 56.100 0.283 0.000 0.959 49 R CB -0.377 30.045 30.300 0.205 0.000 0.856 49 R HN 0.785 nan 8.270 nan 0.000 0.437 50 E N 0.606 120.953 120.200 0.246 0.000 2.072 50 E HA -0.144 4.226 4.350 0.033 0.000 0.191 50 E C 1.681 178.472 176.600 0.319 0.000 0.985 50 E CA 1.427 58.042 56.400 0.358 0.000 0.801 50 E CB -0.163 29.743 29.700 0.343 0.000 0.750 50 E HN 0.372 nan 8.360 nan 0.000 0.452 51 D N -0.208 120.297 120.400 0.175 0.000 2.117 51 D HA -0.066 4.594 4.640 0.033 0.000 0.198 51 D C 1.927 178.247 176.300 0.032 0.000 0.982 51 D CA 0.898 54.959 54.000 0.102 0.000 0.828 51 D CB -0.129 40.698 40.800 0.045 0.000 0.967 51 D HN 0.020 nan 8.370 nan 0.000 0.464 52 S N 0.735 116.424 115.700 -0.018 0.000 2.353 52 S HA -0.171 4.319 4.470 0.033 0.000 0.222 52 S C 1.932 176.318 174.600 -0.356 0.000 1.035 52 S CA 0.664 58.717 58.200 -0.245 0.000 1.025 52 S CB -0.327 62.698 63.200 -0.292 0.000 0.902 52 S HN 0.206 nan 8.310 nan 0.000 0.440 53 L N 1.836 122.934 121.223 -0.208 0.000 2.046 53 L HA -0.121 4.239 4.340 0.033 0.000 0.208 53 L C 2.334 179.155 176.870 -0.081 0.000 1.077 53 L CA 1.960 56.687 54.840 -0.188 0.000 0.747 53 L CB -0.845 41.100 42.059 -0.190 0.000 0.896 53 L HN 0.198 nan 8.230 nan 0.000 0.432 54 Q N 0.061 119.919 119.800 0.096 0.000 2.096 54 Q HA -0.245 4.115 4.340 0.033 0.000 0.204 54 Q C 2.160 178.211 176.000 0.086 0.000 0.982 54 Q CA 2.077 57.995 55.803 0.192 0.000 0.850 54 Q CB -0.154 28.742 28.738 0.262 0.000 0.901 54 Q HN 0.551 nan 8.270 nan 0.000 0.422 55 K N -0.257 120.170 120.400 0.044 0.000 2.057 55 K HA -0.119 4.221 4.320 0.033 0.000 0.207 55 K C 2.071 178.744 176.600 0.121 0.000 1.049 55 K CA 1.557 57.889 56.287 0.074 0.000 0.931 55 K CB -0.226 32.293 32.500 0.033 0.000 0.714 55 K HN 0.307 nan 8.250 nan 0.000 0.440 56 I N 1.166 121.769 120.570 0.055 0.000 2.252 56 I HA -0.270 3.920 4.170 0.033 0.000 0.245 56 I C 2.245 178.338 176.117 -0.040 0.000 1.102 56 I CA 1.153 62.439 61.300 -0.024 0.000 1.385 56 I CB -0.330 37.604 38.000 -0.109 0.000 1.064 56 I HN 0.145 nan 8.210 nan 0.000 0.414 57 L N 0.424 121.641 121.223 -0.010 0.000 2.046 57 L HA -0.242 4.118 4.340 0.033 0.000 0.208 57 L C 2.020 178.901 176.870 0.019 0.000 1.077 57 L CA 1.276 56.122 54.840 0.011 0.000 0.747 57 L CB -0.669 41.422 42.059 0.052 0.000 0.896 57 L HN 0.260 nan 8.230 nan 0.000 0.432 58 D N 0.057 120.479 120.400 0.036 0.000 2.309 58 D HA -0.120 4.540 4.640 0.033 0.000 0.212 58 D C 2.259 178.569 176.300 0.017 0.000 0.968 58 D CA 0.867 54.889 54.000 0.037 0.000 0.882 58 D CB -0.054 40.777 40.800 0.053 0.000 0.918 58 D HN 0.323 nan 8.370 nan 0.000 0.503 59 L N -0.084 121.133 121.223 -0.010 0.000 2.353 59 L HA -0.074 4.286 4.340 0.033 0.000 0.220 59 L C 1.648 178.496 176.870 -0.038 0.000 1.133 59 L CA 0.813 55.625 54.840 -0.046 0.000 0.798 59 L CB -0.019 41.953 42.059 -0.145 0.000 0.922 59 L HN -0.024 nan 8.230 nan 0.000 0.445 60 A N -2.411 120.396 122.820 -0.023 0.000 2.661 60 A HA 0.141 4.481 4.320 0.033 0.000 0.278 60 A C 0.515 178.098 177.584 -0.001 0.000 1.090 60 A CA -0.115 51.913 52.037 -0.016 0.000 0.969 60 A CB 0.275 19.262 19.000 -0.022 0.000 1.240 60 A HN 0.238 nan 8.150 nan 0.000 0.578 61 D N -0.304 120.100 120.400 0.007 0.000 2.837 61 D HA -0.178 4.482 4.640 0.033 0.000 0.230 61 D C 0.143 176.455 176.300 0.021 0.000 1.152 61 D CA 1.484 55.493 54.000 0.016 0.000 0.736 61 D CB -1.154 39.654 40.800 0.012 0.000 1.084 61 D HN 0.659 nan 8.370 nan 0.000 0.429 62 K N 0.808 121.221 120.400 0.023 0.000 2.298 62 K HA 0.208 4.548 4.320 0.033 0.000 0.280 62 K C -0.319 176.309 176.600 0.048 0.000 1.032 62 K CA -0.070 56.234 56.287 0.028 0.000 0.958 62 K CB 0.609 33.122 32.500 0.021 0.000 0.978 62 K HN -0.162 nan 8.250 nan 0.000 0.472 63 K N 3.984 124.413 120.400 0.048 0.000 2.413 63 K HA 0.322 4.662 4.320 0.033 0.000 0.257 63 K C -0.998 175.643 176.600 0.069 0.000 0.946 63 K CA -0.862 55.462 56.287 0.061 0.000 0.823 63 K CB 1.527 34.053 32.500 0.044 0.000 1.109 63 K HN 0.525 nan 8.250 nan 0.000 0.427 64 V N -0.994 118.982 119.914 0.104 0.000 2.960 64 V HA 0.599 4.739 4.120 0.033 0.000 0.315 64 V C 0.455 176.618 176.094 0.116 0.000 1.087 64 V CA -0.970 61.395 62.300 0.108 0.000 0.982 64 V CB 1.727 33.624 31.823 0.125 0.000 1.039 64 V HN 0.793 nan 8.190 nan 0.000 0.437 65 S N 2.440 118.195 115.700 0.091 0.000 2.589 65 S HA 0.512 5.002 4.470 0.033 0.000 0.265 65 S C 1.412 176.077 174.600 0.108 0.000 1.342 65 S CA 0.142 58.388 58.200 0.077 0.000 1.005 65 S CB 1.065 64.298 63.200 0.055 0.000 0.909 65 S HN 1.988 nan 8.310 nan 0.000 0.555 66 A N 0.496 123.355 122.820 0.066 0.000 1.972 66 A HA -0.052 4.287 4.320 0.033 0.000 0.219 66 A C 2.086 179.734 177.584 0.107 0.000 1.169 66 A CA 1.802 53.876 52.037 0.061 0.000 0.635 66 A CB -1.153 17.851 19.000 0.007 0.000 0.810 66 A HN 0.958 nan 8.150 nan 0.000 0.446 67 E N 0.055 120.304 120.200 0.082 0.000 2.152 67 E HA -0.170 4.200 4.350 0.033 0.000 0.192 67 E C 1.874 178.532 176.600 0.097 0.000 0.983 67 E CA 1.515 57.962 56.400 0.078 0.000 0.818 67 E CB -0.146 29.584 29.700 0.050 0.000 0.758 67 E HN 0.652 nan 8.360 nan 0.000 0.467 68 E N -0.841 119.423 120.200 0.107 0.000 2.158 68 E HA -0.109 4.261 4.350 0.033 0.000 0.191 68 E C 1.690 178.365 176.600 0.124 0.000 0.982 68 E CA 0.839 57.296 56.400 0.095 0.000 0.823 68 E CB -0.512 29.235 29.700 0.080 0.000 0.766 68 E HN 0.373 nan 8.360 nan 0.000 0.468 69 F N 1.637 121.608 119.950 0.035 0.000 2.134 69 F HA -0.135 4.411 4.527 0.033 0.000 0.299 69 F C 2.151 177.983 175.800 0.052 0.000 1.097 69 F CA 2.133 60.162 58.000 0.047 0.000 1.264 69 F CB -0.065 38.960 39.000 0.042 0.000 1.001 69 F HN 0.072 nan 8.300 nan 0.000 0.479 70 K N 0.019 120.604 120.400 0.309 0.000 2.167 70 K HA -0.161 4.179 4.320 0.033 0.000 0.203 70 K C 1.923 178.577 176.600 0.090 0.000 1.052 70 K CA 1.586 57.996 56.287 0.205 0.000 0.956 70 K CB -0.475 32.124 32.500 0.165 0.000 0.735 70 K HN 0.341 nan 8.250 nan 0.000 0.451 71 E N 0.944 121.185 120.200 0.068 0.000 2.072 71 E HA -0.101 4.269 4.350 0.033 0.000 0.191 71 E C 1.948 178.550 176.600 0.003 0.000 0.985 71 E CA 1.037 57.455 56.400 0.030 0.000 0.801 71 E CB -0.008 29.710 29.700 0.030 0.000 0.750 71 E HN 0.355 nan 8.360 nan 0.000 0.452 72 L N -0.125 121.088 121.223 -0.016 0.000 2.156 72 L HA -0.081 4.279 4.340 0.033 0.000 0.208 72 L C 2.436 179.276 176.870 -0.051 0.000 1.095 72 L CA 0.840 55.653 54.840 -0.044 0.000 0.770 72 L CB -0.256 41.754 42.059 -0.082 0.000 0.914 72 L HN 0.204 nan 8.230 nan 0.000 0.439 73 A N -0.095 122.691 122.820 -0.056 0.000 1.970 73 A HA -0.187 4.153 4.320 0.033 0.000 0.216 73 A C 2.385 179.945 177.584 -0.041 0.000 1.170 73 A CA 1.371 53.392 52.037 -0.026 0.000 0.645 73 A CB -0.297 18.720 19.000 0.029 0.000 0.816 73 A HN 0.296 nan 8.150 nan 0.000 0.447 74 K N -0.083 120.305 120.400 -0.020 0.000 2.026 74 K HA -0.166 4.173 4.320 0.033 0.000 0.208 74 K C 2.240 178.807 176.600 -0.055 0.000 1.048 74 K CA 1.497 57.768 56.287 -0.028 0.000 0.929 74 K CB -0.276 32.219 32.500 -0.009 0.000 0.713 74 K HN 0.379 nan 8.250 nan 0.000 0.439 75 R N 0.755 121.223 120.500 -0.053 0.000 2.159 75 R HA -0.171 4.189 4.340 0.033 0.000 0.237 75 R C 2.158 178.397 176.300 -0.101 0.000 1.131 75 R CA 1.793 57.857 56.100 -0.061 0.000 0.982 75 R CB -0.044 30.230 30.300 -0.044 0.000 0.868 75 R HN 0.105 nan 8.270 nan 0.000 0.453 76 K N 0.579 120.884 120.400 -0.158 0.000 2.044 76 K HA -0.128 4.212 4.320 0.033 0.000 0.204 76 K C 1.585 178.034 176.600 -0.252 0.000 1.049 76 K CA 2.001 58.105 56.287 -0.306 0.000 0.945 76 K CB -0.569 31.566 32.500 -0.608 0.000 0.724 76 K HN 0.099 nan 8.250 nan 0.000 0.440 77 N N 0.678 119.271 118.700 -0.178 0.000 2.137 77 N HA -0.189 4.571 4.740 0.033 0.000 0.190 77 N C 1.050 176.541 175.510 -0.032 0.000 1.017 77 N CA 2.021 55.018 53.050 -0.088 0.000 0.859 77 N CB -0.311 38.138 38.487 -0.064 0.000 1.002 77 N HN 0.306 nan 8.380 nan 0.000 0.428 78 D N -0.382 119.983 120.400 -0.060 0.000 2.097 78 D HA -0.090 4.569 4.640 0.033 0.000 0.197 78 D C 1.512 177.776 176.300 -0.060 0.000 0.984 78 D CA 0.956 54.923 54.000 -0.056 0.000 0.826 78 D CB -0.652 40.114 40.800 -0.056 0.000 0.973 78 D HN 0.512 nan 8.370 nan 0.000 0.460 79 N N -0.421 118.237 118.700 -0.071 0.000 2.069 79 N HA -0.219 4.541 4.740 0.033 0.000 0.191 79 N C 1.798 177.269 175.510 -0.065 0.000 1.031 79 N CA 0.673 53.678 53.050 -0.074 0.000 0.852 79 N CB -0.262 38.169 38.487 -0.094 0.000 1.018 79 N HN 0.147 nan 8.380 nan 0.000 0.423 80 Y N 2.023 122.215 120.300 -0.181 0.000 2.151 80 Y HA -0.244 4.323 4.550 0.029 0.000 0.284 80 Y C 2.146 177.963 175.900 -0.138 0.000 1.166 80 Y CA 1.244 59.234 58.100 -0.182 0.000 1.163 80 Y CB -0.395 37.923 38.460 -0.237 0.000 0.974 80 Y HN -0.159 nan 8.280 nan 0.000 0.511 81 V N 0.137 119.984 119.914 -0.112 0.000 2.548 81 V HA -0.254 3.886 4.120 0.033 0.000 0.249 81 V C 2.140 178.114 176.094 -0.199 0.000 1.055 81 V CA 2.048 64.232 62.300 -0.194 0.000 1.065 81 V CB -0.491 31.251 31.823 -0.136 0.000 0.681 81 V HN 0.311 nan 8.190 nan 0.000 0.462 82 K N -0.705 119.611 120.400 -0.140 0.000 2.097 82 K HA -0.169 4.170 4.320 0.033 0.000 0.206 82 K C 2.094 178.638 176.600 -0.093 0.000 1.049 82 K CA 1.598 57.824 56.287 -0.101 0.000 0.933 82 K CB -0.233 32.223 32.500 -0.073 0.000 0.717 82 K HN 0.275 nan 8.250 nan 0.000 0.442 83 M N 0.615 120.136 119.600 -0.132 0.000 2.156 83 M HA -0.039 4.461 4.480 0.033 0.000 0.264 83 M C 1.807 178.066 176.300 -0.068 0.000 1.067 83 M CA 1.313 56.581 55.300 -0.053 0.000 1.131 83 M CB -0.010 32.569 32.600 -0.035 0.000 1.368 83 M HN 0.177 nan 8.290 nan 0.000 0.416 84 I N -2.157 118.219 120.570 -0.324 0.000 3.176 84 I HA -0.138 4.052 4.170 0.033 0.000 0.275 84 I C 1.266 177.311 176.117 -0.121 0.000 1.298 84 I CA 0.498 61.534 61.300 -0.441 0.000 1.445 84 I CB -0.758 36.926 38.000 -0.527 0.000 1.075 84 I HN 0.210 nan 8.210 nan 0.000 0.482 85 Q N 1.527 121.328 119.800 0.002 0.000 2.297 85 Q HA -0.189 4.170 4.340 0.033 0.000 0.208 85 Q C 1.063 177.074 176.000 0.018 0.000 0.981 85 Q CA 1.422 57.274 55.803 0.082 0.000 0.876 85 Q CB -0.466 28.299 28.738 0.045 0.000 0.921 85 Q HN 0.659 nan 8.270 nan 0.000 0.446 86 D N -0.068 120.347 120.400 0.024 0.000 2.349 86 D HA 0.034 4.694 4.640 0.033 0.000 0.215 86 D C 0.246 176.579 176.300 0.054 0.000 1.016 86 D CA 0.011 54.056 54.000 0.076 0.000 0.870 86 D CB 0.458 41.363 40.800 0.175 0.000 0.917 86 D HN -0.034 nan 8.370 nan 0.000 0.524 87 V N 1.295 121.138 119.914 -0.118 0.000 2.763 87 V HA 0.199 4.339 4.120 0.033 0.000 0.306 87 V C 0.739 176.757 176.094 -0.127 0.000 1.059 87 V CA 0.313 62.500 62.300 -0.187 0.000 1.138 87 V CB 1.128 32.706 31.823 -0.408 0.000 0.940 87 V HN 0.265 nan 8.190 nan 0.000 0.489 88 S N 4.151 119.808 115.700 -0.073 0.000 2.672 88 S HA 0.513 5.003 4.470 0.033 0.000 0.271 88 S C -2.612 171.966 174.600 -0.037 0.000 1.171 88 S CA -1.105 57.059 58.200 -0.060 0.000 0.817 88 S CB 1.710 64.896 63.200 -0.024 0.000 1.150 88 S HN 0.341 nan 8.310 nan 0.000 0.478 89 P HA 0.081 nan 4.420 nan 0.000 0.223 89 P C 1.171 178.483 177.300 0.019 0.000 1.144 89 P CA 1.578 64.677 63.100 -0.000 0.000 0.783 89 P CB -0.269 31.436 31.700 0.008 0.000 0.771 90 A N -0.723 122.110 122.820 0.022 0.000 2.167 90 A HA -0.110 4.230 4.320 0.033 0.000 0.214 90 A C 1.743 179.356 177.584 0.049 0.000 1.151 90 A CA 1.214 53.274 52.037 0.038 0.000 0.735 90 A CB -0.758 18.265 19.000 0.038 0.000 0.802 90 A HN 0.049 nan 8.150 nan 0.000 0.467 91 D N -0.381 120.040 120.400 0.035 0.000 2.305 91 D HA 0.062 4.722 4.640 0.033 0.000 0.206 91 D C 0.459 176.758 176.300 -0.001 0.000 0.974 91 D CA 0.305 54.323 54.000 0.031 0.000 0.871 91 D CB -0.010 40.803 40.800 0.021 0.000 0.947 91 D HN 0.156 nan 8.370 nan 0.000 0.516 92 V N 3.009 122.936 119.914 0.022 0.000 2.509 92 V HA -0.162 3.977 4.120 0.033 0.000 0.297 92 V C 0.668 176.850 176.094 0.146 0.000 1.014 92 V CA -0.223 62.109 62.300 0.053 0.000 1.127 92 V CB -0.700 31.161 31.823 0.063 0.000 0.925 92 V HN 0.060 nan 8.190 nan 0.000 0.480 93 Y N 6.367 126.719 120.300 0.086 0.000 2.641 93 Y HA 0.117 4.671 4.550 0.007 0.000 0.351 93 Y C -1.553 174.390 175.900 0.072 0.000 1.269 93 Y CA -1.795 56.357 58.100 0.087 0.000 1.485 93 Y CB -0.221 38.309 38.460 0.117 0.000 1.364 93 Y HN 0.481 nan 8.280 nan 0.000 0.651 94 P HA 0.259 nan 4.420 nan 0.000 0.279 94 P C 0.460 177.806 177.300 0.077 0.000 1.239 94 P CA 0.994 64.147 63.100 0.088 0.000 0.789 94 P CB 0.943 32.651 31.700 0.014 0.000 0.933 95 G N 1.880 110.719 108.800 0.064 0.000 2.253 95 G HA2 -0.330 3.649 3.960 0.033 0.000 0.251 95 G HA3 -0.330 3.649 3.960 0.033 0.000 0.251 95 G C 0.906 175.877 174.900 0.119 0.000 0.998 95 G CA 0.312 45.456 45.100 0.073 0.000 0.621 95 G HN 0.466 nan 8.290 nan 0.000 0.524 96 I N 0.071 120.730 120.570 0.147 0.000 2.333 96 I HA 0.120 4.310 4.170 0.033 0.000 0.246 96 I C 2.511 178.647 176.117 0.032 0.000 1.106 96 I CA 1.297 62.691 61.300 0.157 0.000 1.411 96 I CB -0.197 37.941 38.000 0.229 0.000 1.082 96 I HN 0.275 nan 8.210 nan 0.000 0.420 97 L N 0.357 121.585 121.223 0.008 0.000 2.042 97 L HA -0.249 4.111 4.340 0.033 0.000 0.210 97 L C 2.403 179.191 176.870 -0.136 0.000 1.076 97 L CA 1.920 56.711 54.840 -0.082 0.000 0.749 97 L CB -0.814 41.231 42.059 -0.023 0.000 0.893 97 L HN 0.242 nan 8.230 nan 0.000 0.432 98 Q N -0.798 118.970 119.800 -0.052 0.000 2.123 98 Q HA -0.147 4.213 4.340 0.033 0.000 0.199 98 Q C 2.211 178.182 176.000 -0.049 0.000 0.966 98 Q CA 1.669 57.443 55.803 -0.047 0.000 0.845 98 Q CB -0.433 28.302 28.738 -0.005 0.000 0.907 98 Q HN 0.600 nan 8.270 nan 0.000 0.439 99 L N -0.503 120.717 121.223 -0.005 0.000 2.027 99 L HA -0.146 4.214 4.340 0.033 0.000 0.206 99 L C 2.019 178.871 176.870 -0.030 0.000 1.074 99 L CA 1.232 56.096 54.840 0.039 0.000 0.745 99 L CB -0.255 41.888 42.059 0.140 0.000 0.898 99 L HN 0.344 nan 8.230 nan 0.000 0.433 100 L N -0.255 120.881 121.223 -0.145 0.000 2.083 100 L HA -0.270 4.090 4.340 0.033 0.000 0.209 100 L C 2.575 179.231 176.870 -0.357 0.000 1.083 100 L CA 1.289 55.951 54.840 -0.295 0.000 0.752 100 L CB -0.385 41.369 42.059 -0.509 0.000 0.899 100 L HN 0.238 nan 8.230 nan 0.000 0.433 101 K N -0.164 119.987 120.400 -0.414 0.000 2.097 101 K HA -0.170 4.170 4.320 0.033 0.000 0.205 101 K C 1.674 178.221 176.600 -0.089 0.000 1.050 101 K CA 1.433 57.553 56.287 -0.279 0.000 0.938 101 K CB 0.081 32.450 32.500 -0.217 0.000 0.718 101 K HN 0.223 nan 8.250 nan 0.000 0.442 102 D N 0.330 120.694 120.400 -0.060 0.000 2.149 102 D HA -0.093 4.567 4.640 0.033 0.000 0.201 102 D C 1.834 178.134 176.300 0.000 0.000 0.972 102 D CA 0.783 54.776 54.000 -0.011 0.000 0.835 102 D CB 0.004 40.812 40.800 0.014 0.000 0.966 102 D HN 0.164 nan 8.370 nan 0.000 0.476 103 L N 0.396 121.622 121.223 0.004 0.000 2.046 103 L HA -0.124 4.235 4.340 0.033 0.000 0.208 103 L C 2.627 179.499 176.870 0.003 0.000 1.077 103 L CA 1.024 55.878 54.840 0.022 0.000 0.747 103 L CB -0.277 41.817 42.059 0.058 0.000 0.896 103 L HN -0.037 nan 8.230 nan 0.000 0.432 104 R N -0.580 119.921 120.500 0.003 0.000 2.092 104 R HA -0.152 4.208 4.340 0.033 0.000 0.231 104 R C 2.519 178.833 176.300 0.024 0.000 1.119 104 R CA 1.533 57.654 56.100 0.035 0.000 0.970 104 R CB -0.132 30.237 30.300 0.116 0.000 0.864 104 R HN 0.129 nan 8.270 nan 0.000 0.440 105 S N 0.600 116.310 115.700 0.016 0.000 2.368 105 S HA -0.032 4.458 4.470 0.033 0.000 0.225 105 S C 1.179 175.774 174.600 -0.007 0.000 1.030 105 S CA 1.124 59.331 58.200 0.011 0.000 0.999 105 S CB -0.124 63.081 63.200 0.008 0.000 0.844 105 S HN 0.453 nan 8.310 nan 0.000 0.459 106 N N 1.008 119.695 118.700 -0.021 0.000 2.362 106 N HA 0.069 4.829 4.740 0.033 0.000 0.204 106 N C -0.250 175.224 175.510 -0.060 0.000 1.166 106 N CA 0.184 53.206 53.050 -0.047 0.000 0.831 106 N CB 0.344 38.790 38.487 -0.068 0.000 1.008 106 N HN 0.215 nan 8.380 nan 0.000 0.472 107 K N -0.147 120.232 120.400 -0.035 0.000 3.274 107 K HA -0.182 4.158 4.320 0.033 0.000 0.300 107 K C -0.130 176.442 176.600 -0.047 0.000 1.230 107 K CA 0.527 56.794 56.287 -0.034 0.000 0.884 107 K CB -2.023 30.455 32.500 -0.037 0.000 1.242 107 K HN 0.360 nan 8.250 nan 0.000 0.467 108 I N 2.458 122.996 120.570 -0.054 0.000 2.396 108 I HA 0.015 4.205 4.170 0.033 0.000 0.289 108 I C 1.034 177.154 176.117 0.005 0.000 1.056 108 I CA -0.393 60.877 61.300 -0.049 0.000 1.365 108 I CB 0.583 38.548 38.000 -0.057 0.000 1.407 108 I HN -0.191 nan 8.210 nan 0.000 0.509 109 K N 6.989 127.397 120.400 0.013 0.000 2.527 109 K HA 0.246 4.586 4.320 0.033 0.000 0.278 109 K C -0.460 176.169 176.600 0.047 0.000 0.981 109 K CA 0.417 56.722 56.287 0.031 0.000 1.009 109 K CB 0.497 33.022 32.500 0.041 0.000 0.895 109 K HN 0.475 nan 8.250 nan 0.000 0.493 110 I N 1.566 122.145 120.570 0.015 0.000 2.447 110 I HA 0.362 4.552 4.170 0.033 0.000 0.287 110 I C -0.408 175.704 176.117 -0.008 0.000 1.023 110 I CA -0.665 60.618 61.300 -0.029 0.000 1.083 110 I CB 2.045 39.873 38.000 -0.288 0.000 1.245 110 I HN 0.522 nan 8.210 nan 0.000 0.434 111 A N 5.881 128.810 122.820 0.182 0.000 2.475 111 A HA 0.824 5.164 4.320 0.033 0.000 0.301 111 A C -1.555 176.361 177.584 0.554 0.000 1.059 111 A CA -0.553 51.687 52.037 0.338 0.000 0.710 111 A CB 1.732 20.865 19.000 0.222 0.000 1.288 111 A HN 0.578 nan 8.150 nan 0.000 0.408 112 L N 1.615 123.162 121.223 0.539 0.000 2.292 112 L HA 0.701 5.061 4.340 0.033 0.000 0.284 112 L C 0.429 177.368 176.870 0.116 0.000 1.065 112 L CA 0.352 55.402 54.840 0.349 0.000 0.806 112 L CB 1.500 43.556 42.059 -0.005 0.000 1.175 112 L HN 0.911 nan 8.230 nan 0.000 0.431 113 A N 3.475 126.314 122.820 0.031 0.000 3.204 113 A HA 0.592 4.932 4.320 0.033 0.000 0.327 113 A C -0.338 177.084 177.584 -0.270 0.000 0.998 113 A CA -0.267 51.618 52.037 -0.254 0.000 0.891 113 A CB 0.241 18.852 19.000 -0.649 0.000 1.061 113 A HN 0.595 nan 8.150 nan 0.000 0.478 114 S N 0.075 115.701 115.700 -0.124 0.000 2.568 114 S HA 0.659 5.149 4.470 0.033 0.000 0.302 114 S C 0.918 175.480 174.600 -0.064 0.000 1.082 114 S CA 0.243 58.402 58.200 -0.069 0.000 1.009 114 S CB 1.688 64.880 63.200 -0.012 0.000 1.069 114 S HN 1.229 nan 8.310 nan 0.000 0.500 115 A N 2.364 125.163 122.820 -0.035 0.000 2.251 115 A HA 0.318 4.657 4.320 0.033 0.000 0.209 115 A C 1.101 178.682 177.584 -0.004 0.000 1.187 115 A CA 0.230 52.254 52.037 -0.022 0.000 0.823 115 A CB -0.531 18.464 19.000 -0.009 0.000 0.846 115 A HN 0.843 nan 8.150 nan 0.000 0.486 116 S N 0.351 116.055 115.700 0.006 0.000 2.510 116 S HA 0.143 4.633 4.470 0.033 0.000 0.279 116 S C 0.859 175.469 174.600 0.017 0.000 1.284 116 S CA -0.376 57.839 58.200 0.024 0.000 1.059 116 S CB 0.344 63.573 63.200 0.048 0.000 0.901 116 S HN 0.440 nan 8.310 nan 0.000 0.491 117 K N 3.637 124.050 120.400 0.021 0.000 2.525 117 K HA 0.063 4.403 4.320 0.033 0.000 0.192 117 K C 0.278 176.892 176.600 0.024 0.000 1.029 117 K CA 0.286 56.581 56.287 0.013 0.000 1.029 117 K CB -0.071 32.432 32.500 0.004 0.000 0.814 117 K HN 0.557 nan 8.250 nan 0.000 0.503 118 N N 0.249 118.984 118.700 0.058 0.000 2.200 118 N HA 0.029 4.789 4.740 0.033 0.000 0.224 118 N C 1.308 176.879 175.510 0.102 0.000 1.179 118 N CA 0.098 53.210 53.050 0.103 0.000 0.877 118 N CB 1.055 39.643 38.487 0.168 0.000 1.072 118 N HN 0.170 nan 8.380 nan 0.000 0.519 119 G N 3.183 112.001 108.800 0.030 0.000 2.679 119 G HA2 -0.230 3.750 3.960 0.033 0.000 0.217 119 G HA3 -0.230 3.750 3.960 0.033 0.000 0.217 119 G C -0.783 174.079 174.900 -0.064 0.000 1.267 119 G CA 0.966 46.044 45.100 -0.036 0.000 0.799 119 G HN 0.251 nan 8.290 nan 0.000 0.606 120 P HA -0.159 nan 4.420 nan 0.000 0.215 120 P C 1.719 179.007 177.300 -0.020 0.000 1.157 120 P CA 1.174 64.239 63.100 -0.058 0.000 0.874 120 P CB -0.198 31.493 31.700 -0.015 0.000 0.790 121 F N 0.309 120.202 119.950 -0.094 0.000 2.069 121 F HA -0.213 4.342 4.527 0.047 0.000 0.298 121 F C 2.046 177.780 175.800 -0.109 0.000 1.113 121 F CA 1.571 59.516 58.000 -0.092 0.000 1.214 121 F CB -1.138 37.813 39.000 -0.083 0.000 0.978 121 F HN -0.263 nan 8.300 nan 0.000 0.474 122 L N -0.031 121.068 121.223 -0.207 0.000 2.013 122 L HA -0.291 4.069 4.340 0.033 0.000 0.212 122 L C 2.604 179.284 176.870 -0.317 0.000 1.073 122 L CA 1.525 56.170 54.840 -0.326 0.000 0.753 122 L CB -0.915 41.065 42.059 -0.131 0.000 0.890 122 L HN 0.286 nan 8.230 nan 0.000 0.432 123 L N -0.557 120.516 121.223 -0.250 0.000 2.017 123 L HA -0.252 4.108 4.340 0.033 0.000 0.208 123 L C 2.593 179.342 176.870 -0.202 0.000 1.073 123 L CA 1.393 56.095 54.840 -0.231 0.000 0.745 123 L CB -0.493 41.381 42.059 -0.310 0.000 0.894 123 L HN 0.318 nan 8.230 nan 0.000 0.432 124 E N -0.119 119.945 120.200 -0.227 0.000 2.085 124 E HA -0.243 4.127 4.350 0.033 0.000 0.194 124 E C 2.385 178.833 176.600 -0.253 0.000 0.994 124 E CA 1.033 57.310 56.400 -0.205 0.000 0.801 124 E CB 0.120 29.708 29.700 -0.187 0.000 0.743 124 E HN 0.200 nan 8.360 nan 0.000 0.453 125 R N -0.397 119.855 120.500 -0.414 0.000 2.152 125 R HA -0.054 4.305 4.340 0.033 0.000 0.232 125 R C 1.785 177.947 176.300 -0.229 0.000 1.117 125 R CA 1.073 56.932 56.100 -0.401 0.000 0.981 125 R CB -0.098 29.836 30.300 -0.611 0.000 0.870 125 R HN 0.374 nan 8.270 nan 0.000 0.451 126 M N -0.577 118.911 119.600 -0.187 0.000 2.371 126 M HA 0.064 4.564 4.480 0.033 0.000 0.246 126 M C -0.026 176.249 176.300 -0.041 0.000 1.103 126 M CA -0.068 55.171 55.300 -0.101 0.000 1.010 126 M CB 0.185 32.731 32.600 -0.089 0.000 1.457 126 M HN -0.023 nan 8.290 nan 0.000 0.486 127 N N 0.793 119.460 118.700 -0.054 0.000 2.776 127 N HA -0.164 4.596 4.740 0.033 0.000 0.250 127 N C -0.185 175.354 175.510 0.049 0.000 1.112 127 N CA 0.603 53.644 53.050 -0.016 0.000 0.733 127 N CB -1.351 37.139 38.487 0.005 0.000 1.097 127 N HN 0.451 nan 8.380 nan 0.000 0.558 128 L N -1.420 119.840 121.223 0.061 0.000 2.693 128 L HA 0.190 4.550 4.340 0.033 0.000 0.235 128 L C 1.674 178.656 176.870 0.187 0.000 1.127 128 L CA 0.255 55.223 54.840 0.213 0.000 0.914 128 L CB 0.076 42.260 42.059 0.208 0.000 1.193 128 L HN 0.107 nan 8.230 nan 0.000 0.502 129 T N 0.402 114.971 114.554 0.024 0.000 2.746 129 T HA -0.135 4.235 4.350 0.033 0.000 0.267 129 T C 1.971 176.672 174.700 0.002 0.000 1.039 129 T CA 1.704 63.806 62.100 0.005 0.000 1.142 129 T CB -0.238 68.599 68.868 -0.052 0.000 0.866 129 T HN 0.555 nan 8.240 nan 0.000 0.444 130 G N -0.408 108.301 108.800 -0.151 0.000 2.479 130 G HA2 -0.198 3.782 3.960 0.033 0.000 0.220 130 G HA3 -0.198 3.782 3.960 0.033 0.000 0.220 130 G C 1.100 175.853 174.900 -0.246 0.000 1.115 130 G CA 0.516 45.459 45.100 -0.261 0.000 0.757 130 G HN 0.569 nan 8.290 nan 0.000 0.560 131 Y N -1.216 119.120 120.300 0.059 0.000 2.448 131 Y HA 0.337 4.915 4.550 0.047 0.000 0.289 131 Y C 0.728 176.579 175.900 -0.082 0.000 1.114 131 Y CA -0.770 57.315 58.100 -0.024 0.000 1.235 131 Y CB 0.146 38.557 38.460 -0.082 0.000 1.045 131 Y HN -0.011 nan 8.280 nan 0.000 0.554 132 F N 1.146 121.130 119.950 0.056 0.000 2.399 132 F HA 0.063 4.544 4.527 -0.077 0.000 0.342 132 F C 1.005 176.819 175.800 0.023 0.000 1.106 132 F CA -0.178 57.835 58.000 0.022 0.000 1.196 132 F CB 0.727 39.721 39.000 -0.011 0.000 1.163 132 F HN 0.021 nan 8.300 nan 0.000 0.547 133 D N 1.408 121.909 120.400 0.167 0.000 2.380 133 D HA 0.292 4.952 4.640 0.033 0.000 0.212 133 D C 0.182 176.559 176.300 0.129 0.000 1.021 133 D CA 0.611 54.678 54.000 0.111 0.000 0.884 133 D CB 0.613 41.455 40.800 0.069 0.000 1.001 133 D HN 0.436 nan 8.370 nan 0.000 0.506 134 A N 0.060 122.991 122.820 0.184 0.000 2.612 134 A HA 0.681 5.021 4.320 0.033 0.000 0.293 134 A C -1.682 176.007 177.584 0.175 0.000 1.075 134 A CA -0.553 51.572 52.037 0.147 0.000 0.680 134 A CB 1.245 20.314 19.000 0.113 0.000 1.279 134 A HN 0.004 nan 8.150 nan 0.000 0.411 135 I N 1.490 122.115 120.570 0.090 0.000 2.503 135 I HA 0.464 4.654 4.170 0.033 0.000 0.282 135 I C 0.610 176.739 176.117 0.020 0.000 1.059 135 I CA -0.532 60.792 61.300 0.040 0.000 1.081 135 I CB 1.714 39.699 38.000 -0.025 0.000 1.210 135 I HN 0.873 nan 8.210 nan 0.000 0.450 136 A N 4.264 127.092 122.820 0.014 0.000 2.566 136 A HA 0.001 4.341 4.320 0.033 0.000 0.245 136 A C 0.066 177.638 177.584 -0.020 0.000 1.056 136 A CA 0.225 52.257 52.037 -0.009 0.000 0.757 136 A CB -0.011 18.961 19.000 -0.048 0.000 0.979 136 A HN 0.689 nan 8.150 nan 0.000 0.508 137 D N 3.359 123.753 120.400 -0.010 0.000 2.339 137 D HA 0.261 4.920 4.640 0.033 0.000 0.256 137 D C -1.485 174.804 176.300 -0.018 0.000 1.214 137 D CA -1.741 52.252 54.000 -0.011 0.000 0.877 137 D CB 1.111 41.910 40.800 -0.001 0.000 1.111 137 D HN 0.206 nan 8.370 nan 0.000 0.478 138 P HA 0.006 nan 4.420 nan 0.000 0.226 138 P C 0.737 178.030 177.300 -0.012 0.000 1.153 138 P CA 0.512 63.598 63.100 -0.023 0.000 0.777 138 P CB 0.291 31.977 31.700 -0.022 0.000 0.794 139 A N 0.145 122.961 122.820 -0.007 0.000 2.016 139 A HA -0.094 4.246 4.320 0.033 0.000 0.217 139 A C 1.984 179.569 177.584 0.001 0.000 1.162 139 A CA 1.065 53.101 52.037 -0.002 0.000 0.662 139 A CB -0.687 18.312 19.000 -0.001 0.000 0.812 139 A HN 0.004 nan 8.150 nan 0.000 0.450 140 E N -0.250 119.950 120.200 0.001 0.000 2.482 140 E HA 0.052 4.422 4.350 0.033 0.000 0.196 140 E C 0.342 176.946 176.600 0.007 0.000 1.047 140 E CA 0.052 56.456 56.400 0.006 0.000 0.869 140 E CB -0.347 29.358 29.700 0.010 0.000 0.836 140 E HN 0.282 nan 8.360 nan 0.000 0.520 141 V N 0.790 120.705 119.914 0.001 0.000 2.583 141 V HA 0.225 4.365 4.120 0.033 0.000 0.287 141 V C 1.138 177.236 176.094 0.007 0.000 1.051 141 V CA 0.370 62.671 62.300 0.001 0.000 1.010 141 V CB 1.466 33.283 31.823 -0.010 0.000 0.988 141 V HN 0.191 nan 8.190 nan 0.000 0.478 142 A N 5.790 128.617 122.820 0.012 0.000 1.835 142 A HA 0.572 4.912 4.320 0.033 0.000 0.213 142 A C 1.065 178.658 177.584 0.015 0.000 1.210 142 A CA 1.129 53.175 52.037 0.015 0.000 0.605 142 A CB -0.365 18.646 19.000 0.018 0.000 0.860 142 A HN 1.294 nan 8.150 nan 0.000 0.447 143 A N -0.840 121.991 122.820 0.017 0.000 2.350 143 A HA 0.678 5.018 4.320 0.033 0.000 0.318 143 A C 0.242 177.838 177.584 0.020 0.000 1.132 143 A CA 0.150 52.199 52.037 0.019 0.000 0.811 143 A CB 0.947 19.961 19.000 0.023 0.000 1.313 143 A HN 1.001 nan 8.150 nan 0.000 0.454 144 S N 0.106 115.819 115.700 0.022 0.000 2.767 144 S HA 0.585 5.075 4.470 0.033 0.000 0.300 144 S C -0.301 174.324 174.600 0.042 0.000 1.123 144 S CA -0.814 57.401 58.200 0.024 0.000 0.992 144 S CB 0.449 63.660 63.200 0.018 0.000 1.138 144 S HN 0.613 nan 8.310 nan 0.000 0.550 145 K N 1.582 122.014 120.400 0.054 0.000 2.524 145 K HA 0.140 4.480 4.320 0.033 0.000 0.279 145 K C -1.977 174.658 176.600 0.058 0.000 0.993 145 K CA -0.783 55.552 56.287 0.080 0.000 1.030 145 K CB -0.107 32.456 32.500 0.105 0.000 0.891 145 K HN 0.451 nan 8.250 nan 0.000 0.488 146 P HA 0.082 nan 4.420 nan 0.000 0.253 146 P C -0.774 176.570 177.300 0.072 0.000 1.508 146 P CA -0.141 63.000 63.100 0.068 0.000 0.883 146 P CB 0.282 32.009 31.700 0.044 0.000 1.519 147 A N 1.945 124.808 122.820 0.072 0.000 2.445 147 A HA 0.316 4.656 4.320 0.033 0.000 0.242 147 A C -1.418 176.232 177.584 0.111 0.000 1.075 147 A CA -0.902 51.176 52.037 0.070 0.000 0.777 147 A CB -0.172 18.860 19.000 0.053 0.000 1.013 147 A HN 0.038 nan 8.150 nan 0.000 0.493 148 P HA 0.051 nan 4.420 nan 0.000 0.245 148 P C 0.036 177.420 177.300 0.139 0.000 1.212 148 P CA 0.578 63.757 63.100 0.132 0.000 0.774 148 P CB 0.213 31.955 31.700 0.070 0.000 0.999 149 D N -0.295 120.160 120.400 0.092 0.000 2.097 149 D HA -0.140 4.520 4.640 0.033 0.000 0.197 149 D C 1.665 177.975 176.300 0.015 0.000 0.984 149 D CA 0.903 54.930 54.000 0.046 0.000 0.826 149 D CB -0.586 40.232 40.800 0.030 0.000 0.973 149 D HN 0.069 nan 8.370 nan 0.000 0.460 150 I N -0.628 119.931 120.570 -0.018 0.000 2.394 150 I HA -0.176 4.014 4.170 0.033 0.000 0.251 150 I C 1.443 177.443 176.117 -0.195 0.000 1.136 150 I CA 1.189 62.403 61.300 -0.143 0.000 1.425 150 I CB -0.042 37.805 38.000 -0.255 0.000 1.079 150 I HN -0.032 nan 8.210 nan 0.000 0.425 151 F N 0.124 120.065 119.950 -0.015 0.000 2.187 151 F HA -0.046 4.497 4.527 0.026 0.000 0.295 151 F C 2.239 177.990 175.800 -0.080 0.000 1.091 151 F CA 1.295 59.279 58.000 -0.026 0.000 1.308 151 F CB -0.436 38.552 39.000 -0.020 0.000 1.030 151 F HN -0.046 nan 8.300 nan 0.000 0.487 152 I N 0.163 120.766 120.570 0.055 0.000 2.151 152 I HA -0.379 3.811 4.170 0.033 0.000 0.243 152 I C 2.652 178.592 176.117 -0.295 0.000 1.080 152 I CA 1.401 62.588 61.300 -0.188 0.000 1.339 152 I CB -0.818 37.087 38.000 -0.158 0.000 1.039 152 I HN 0.123 nan 8.210 nan 0.000 0.409 153 A N 0.658 123.407 122.820 -0.117 0.000 1.858 153 A HA -0.179 4.161 4.320 0.033 0.000 0.216 153 A C 2.574 180.151 177.584 -0.012 0.000 1.190 153 A CA 2.000 54.006 52.037 -0.051 0.000 0.617 153 A CB -1.065 17.923 19.000 -0.020 0.000 0.827 153 A HN 0.432 nan 8.150 nan 0.000 0.443 154 A N -0.109 122.703 122.820 -0.012 0.000 1.892 154 A HA 0.065 4.405 4.320 0.033 0.000 0.218 154 A C 2.543 180.172 177.584 0.074 0.000 1.188 154 A CA 2.553 54.613 52.037 0.039 0.000 0.631 154 A CB -1.166 17.858 19.000 0.040 0.000 0.822 154 A HN 1.145 nan 8.150 nan 0.000 0.447 155 A N -0.773 122.077 122.820 0.051 0.000 1.877 155 A HA -0.215 4.125 4.320 0.033 0.000 0.216 155 A C 1.933 179.610 177.584 0.155 0.000 1.186 155 A CA 1.720 53.804 52.037 0.078 0.000 0.620 155 A CB -1.134 17.890 19.000 0.039 0.000 0.822 155 A HN 0.776 nan 8.150 nan 0.000 0.443 156 H N -0.865 118.246 119.070 0.068 0.000 2.456 156 H HA 0.026 4.602 4.556 0.034 0.000 0.296 156 H C 2.392 177.749 175.328 0.049 0.000 1.079 156 H CA 0.441 56.522 56.048 0.054 0.000 1.322 156 H CB 0.026 29.817 29.762 0.048 0.000 1.388 156 H HN 0.579 nan 8.280 nan 0.000 0.538 157 A N 0.959 123.880 122.820 0.168 0.000 1.972 157 A HA -0.114 4.226 4.320 0.033 0.000 0.219 157 A C 2.273 179.916 177.584 0.099 0.000 1.169 157 A CA 1.640 53.745 52.037 0.113 0.000 0.635 157 A CB -0.464 18.590 19.000 0.091 0.000 0.810 157 A HN 0.340 nan 8.150 nan 0.000 0.446 158 V N -4.554 115.423 119.914 0.106 0.000 3.542 158 V HA 0.574 4.714 4.120 0.033 0.000 0.296 158 V C 1.185 177.325 176.094 0.077 0.000 1.364 158 V CA 0.555 62.907 62.300 0.087 0.000 1.118 158 V CB -0.683 31.192 31.823 0.088 0.000 0.972 158 V HN 1.423 nan 8.190 nan 0.000 0.430 159 G N 0.404 109.259 108.800 0.091 0.000 2.131 159 G HA2 -0.141 3.838 3.960 0.033 0.000 0.223 159 G HA3 -0.141 3.838 3.960 0.033 0.000 0.223 159 G C 0.084 175.029 174.900 0.076 0.000 0.990 159 G CA 0.486 45.627 45.100 0.070 0.000 0.671 159 G HN 1.791 nan 8.290 nan 0.000 0.521 160 V N -2.681 117.301 119.914 0.114 0.000 3.113 160 V HA 1.000 5.139 4.120 0.033 0.000 0.316 160 V C 0.434 176.646 176.094 0.197 0.000 1.125 160 V CA -0.411 61.959 62.300 0.117 0.000 1.026 160 V CB 1.816 33.692 31.823 0.088 0.000 1.080 160 V HN 1.784 nan 8.190 nan 0.000 0.444 161 A N 2.159 125.081 122.820 0.169 0.000 2.316 161 A HA 0.755 5.095 4.320 0.033 0.000 0.284 161 A C -1.497 176.182 177.584 0.157 0.000 1.115 161 A CA -1.568 50.596 52.037 0.211 0.000 0.812 161 A CB 0.518 19.615 19.000 0.161 0.000 1.064 161 A HN 0.790 nan 8.150 nan 0.000 0.489 162 P HA -0.226 nan 4.420 nan 0.000 0.217 162 P C 1.636 179.002 177.300 0.110 0.000 1.151 162 P CA 2.277 65.425 63.100 0.081 0.000 0.849 162 P CB 0.069 31.796 31.700 0.046 0.000 0.787 163 S N -1.062 114.716 115.700 0.130 0.000 2.547 163 S HA -0.124 4.365 4.470 0.033 0.000 0.235 163 S C 1.410 176.184 174.600 0.290 0.000 0.980 163 S CA 0.918 59.217 58.200 0.166 0.000 0.941 163 S CB -0.949 62.326 63.200 0.125 0.000 0.763 163 S HN 0.297 nan 8.310 nan 0.000 0.532 164 E N 0.749 121.084 120.200 0.226 0.000 2.481 164 E HA 0.236 4.606 4.350 0.033 0.000 0.198 164 E C -0.344 176.279 176.600 0.038 0.000 1.027 164 E CA -0.191 56.328 56.400 0.198 0.000 0.900 164 E CB 0.678 30.447 29.700 0.114 0.000 0.993 164 E HN 0.425 nan 8.360 nan 0.000 0.482 165 S N 0.475 116.223 115.700 0.080 0.000 2.566 165 S HA 0.505 4.995 4.470 0.033 0.000 0.298 165 S C -0.218 174.344 174.600 -0.064 0.000 1.083 165 S CA -0.696 57.480 58.200 -0.042 0.000 0.978 165 S CB 1.800 65.005 63.200 0.008 0.000 1.073 165 S HN 0.046 nan 8.310 nan 0.000 0.491 166 I N 1.591 121.998 120.570 -0.271 0.000 2.392 166 I HA 0.528 4.717 4.170 0.033 0.000 0.295 166 I C 0.653 176.599 176.117 -0.285 0.000 0.985 166 I CA -0.407 60.719 61.300 -0.291 0.000 1.221 166 I CB 1.542 39.200 38.000 -0.570 0.000 1.366 166 I HN 0.735 nan 8.210 nan 0.000 0.467 167 G N 6.641 115.286 108.800 -0.259 0.000 2.388 167 G HA2 0.723 4.703 3.960 0.033 0.000 0.330 167 G HA3 0.723 4.703 3.960 0.033 0.000 0.330 167 G C -0.983 173.750 174.900 -0.278 0.000 1.142 167 G CA -0.534 44.400 45.100 -0.277 0.000 0.908 167 G HN 0.430 nan 8.290 nan 0.000 0.473 168 L N 1.664 122.739 121.223 -0.247 0.000 2.333 168 L HA 0.664 5.024 4.340 0.033 0.000 0.280 168 L C -0.422 176.474 176.870 0.044 0.000 1.004 168 L CA -0.789 53.926 54.840 -0.209 0.000 0.820 168 L CB 1.992 43.728 42.059 -0.537 0.000 1.247 168 L HN 0.334 nan 8.230 nan 0.000 0.416 169 E N 1.600 121.870 120.200 0.116 0.000 2.412 169 E HA 0.162 4.532 4.350 0.033 0.000 0.279 169 E C -0.870 175.830 176.600 0.167 0.000 0.984 169 E CA -0.302 56.196 56.400 0.163 0.000 0.788 169 E CB 2.749 32.521 29.700 0.120 0.000 1.277 169 E HN 0.722 nan 8.360 nan 0.000 0.455 170 D N -1.118 119.377 120.400 0.159 0.000 2.454 170 D HA -0.005 4.655 4.640 0.033 0.000 0.214 170 D C 0.378 176.732 176.300 0.089 0.000 1.088 170 D CA 0.077 54.153 54.000 0.126 0.000 0.855 170 D CB 0.342 41.231 40.800 0.148 0.000 1.025 170 D HN 0.176 nan 8.370 nan 0.000 0.502 171 S N -0.203 115.552 115.700 0.092 0.000 2.638 171 S HA 0.310 4.800 4.470 0.033 0.000 0.298 171 S C 1.074 175.707 174.600 0.056 0.000 1.111 171 S CA -0.564 57.676 58.200 0.068 0.000 1.027 171 S CB 2.101 65.345 63.200 0.072 0.000 1.064 171 S HN 0.205 nan 8.310 nan 0.000 0.525 172 Q N 1.212 121.035 119.800 0.038 0.000 2.212 172 Q HA 0.162 4.522 4.340 0.033 0.000 0.199 172 Q C 1.956 177.973 176.000 0.029 0.000 0.950 172 Q CA 0.804 56.623 55.803 0.026 0.000 0.863 172 Q CB -0.630 28.117 28.738 0.015 0.000 0.944 172 Q HN 0.810 nan 8.270 nan 0.000 0.465 173 A N 1.930 124.774 122.820 0.039 0.000 1.917 173 A HA -0.144 4.196 4.320 0.033 0.000 0.219 173 A C 2.384 180.013 177.584 0.075 0.000 1.182 173 A CA 1.868 53.934 52.037 0.049 0.000 0.633 173 A CB -1.584 17.446 19.000 0.051 0.000 0.819 173 A HN 0.589 nan 8.150 nan 0.000 0.448 174 G N 0.078 108.937 108.800 0.099 0.000 2.446 174 G HA2 -0.189 3.791 3.960 0.033 0.000 0.217 174 G HA3 -0.189 3.791 3.960 0.033 0.000 0.217 174 G C 1.409 176.336 174.900 0.044 0.000 1.168 174 G CA 1.150 46.343 45.100 0.153 0.000 0.771 174 G HN 0.369 nan 8.290 nan 0.000 0.551 175 I N 0.917 121.492 120.570 0.008 0.000 2.163 175 I HA -0.213 3.977 4.170 0.033 0.000 0.243 175 I C 2.718 178.794 176.117 -0.067 0.000 1.085 175 I CA 1.607 62.878 61.300 -0.048 0.000 1.347 175 I CB -1.256 36.732 38.000 -0.019 0.000 1.044 175 I HN 0.242 nan 8.210 nan 0.000 0.408 176 Q N 1.091 120.877 119.800 -0.023 0.000 2.096 176 Q HA -0.136 4.224 4.340 0.033 0.000 0.204 176 Q C 2.272 178.258 176.000 -0.023 0.000 0.982 176 Q CA 2.376 58.168 55.803 -0.018 0.000 0.850 176 Q CB -0.360 28.381 28.738 0.006 0.000 0.901 176 Q HN 0.476 nan 8.270 nan 0.000 0.422 177 A N 0.256 123.081 122.820 0.009 0.000 1.883 177 A HA -0.180 4.160 4.320 0.033 0.000 0.217 177 A C 2.121 179.648 177.584 -0.095 0.000 1.186 177 A CA 1.707 53.779 52.037 0.058 0.000 0.624 177 A CB -0.845 18.309 19.000 0.256 0.000 0.822 177 A HN 0.501 nan 8.150 nan 0.000 0.444 178 I N -1.003 119.348 120.570 -0.364 0.000 2.394 178 I HA -0.241 3.949 4.170 0.033 0.000 0.251 178 I C 2.468 178.434 176.117 -0.251 0.000 1.136 178 I CA 1.479 62.441 61.300 -0.562 0.000 1.425 178 I CB -0.322 37.273 38.000 -0.674 0.000 1.079 178 I HN 0.308 nan 8.210 nan 0.000 0.425 179 K N 0.726 121.032 120.400 -0.157 0.000 2.025 179 K HA -0.160 4.180 4.320 0.033 0.000 0.207 179 K C 1.613 178.177 176.600 -0.061 0.000 1.049 179 K CA 1.502 57.733 56.287 -0.093 0.000 0.933 179 K CB -0.052 32.409 32.500 -0.066 0.000 0.714 179 K HN 0.196 nan 8.250 nan 0.000 0.438 180 D N -0.164 120.211 120.400 -0.042 0.000 2.269 180 D HA -0.087 4.572 4.640 0.033 0.000 0.208 180 D C 1.843 178.141 176.300 -0.003 0.000 0.963 180 D CA 1.065 55.057 54.000 -0.014 0.000 0.864 180 D CB -0.010 40.793 40.800 0.004 0.000 0.936 180 D HN 0.185 nan 8.370 nan 0.000 0.505 181 S N -1.058 114.634 115.700 -0.013 0.000 2.461 181 S HA 0.149 4.639 4.470 0.033 0.000 0.228 181 S C 1.843 176.446 174.600 0.005 0.000 1.005 181 S CA 1.073 59.278 58.200 0.008 0.000 0.942 181 S CB 0.386 63.603 63.200 0.029 0.000 0.776 181 S HN 0.304 nan 8.310 nan 0.000 0.514 182 G N 0.733 109.524 108.800 -0.014 0.000 2.278 182 G HA2 -0.007 3.973 3.960 0.033 0.000 0.210 182 G HA3 -0.007 3.973 3.960 0.033 0.000 0.210 182 G C 0.292 175.197 174.900 0.008 0.000 1.000 182 G CA -0.111 44.992 45.100 0.004 0.000 0.635 182 G HN 1.173 nan 8.290 nan 0.000 0.495 183 A N 0.207 123.017 122.820 -0.016 0.000 2.406 183 A HA 0.687 5.026 4.320 0.033 0.000 0.243 183 A C 0.296 177.863 177.584 -0.028 0.000 1.082 183 A CA 0.317 52.353 52.037 -0.002 0.000 0.786 183 A CB 0.639 19.598 19.000 -0.069 0.000 1.029 183 A HN 1.441 nan 8.150 nan 0.000 0.495 184 L N 2.987 124.236 121.223 0.043 0.000 2.278 184 L HA 0.446 4.806 4.340 0.033 0.000 0.287 184 L C -2.224 174.602 176.870 -0.074 0.000 1.072 184 L CA -1.594 53.244 54.840 -0.003 0.000 0.819 184 L CB 0.818 42.926 42.059 0.083 0.000 1.176 184 L HN 0.353 nan 8.230 nan 0.000 0.435 185 P HA 0.370 nan 4.420 nan 0.000 0.284 185 P C -1.091 176.169 177.300 -0.065 0.000 1.253 185 P CA -0.033 62.994 63.100 -0.122 0.000 0.800 185 P CB 0.900 32.530 31.700 -0.116 0.000 0.961 186 I N 1.779 122.321 120.570 -0.047 0.000 2.517 186 I HA 0.374 4.564 4.170 0.033 0.000 0.280 186 I C 0.690 176.906 176.117 0.163 0.000 1.061 186 I CA -0.558 60.782 61.300 0.067 0.000 1.091 186 I CB 1.777 39.837 38.000 0.100 0.000 1.205 186 I HN 0.335 nan 8.210 nan 0.000 0.459 187 G N 4.019 112.901 108.800 0.136 0.000 2.528 187 G HA2 0.555 4.535 3.960 0.033 0.000 0.289 187 G HA3 0.555 4.535 3.960 0.033 0.000 0.289 187 G C -1.030 173.956 174.900 0.143 0.000 1.192 187 G CA -0.423 44.760 45.100 0.139 0.000 0.921 187 G HN 0.347 nan 8.290 nan 0.000 0.512 188 V N 0.213 120.186 119.914 0.098 0.000 2.686 188 V HA 0.881 5.021 4.120 0.033 0.000 0.306 188 V C 0.256 176.334 176.094 -0.026 0.000 1.065 188 V CA 1.061 63.338 62.300 -0.039 0.000 0.894 188 V CB 1.148 32.888 31.823 -0.138 0.000 1.004 188 V HN 2.203 nan 8.190 nan 0.000 0.424 189 G N 6.084 114.842 108.800 -0.070 0.000 2.343 189 G HA2 0.040 4.020 3.960 0.033 0.000 0.465 189 G HA3 0.040 4.020 3.960 0.033 0.000 0.465 189 G C -1.061 173.809 174.900 -0.051 0.000 1.282 189 G CA -0.822 44.249 45.100 -0.047 0.000 0.996 189 G HN 0.915 nan 8.290 nan 0.000 0.521 190 R N 0.740 121.217 120.500 -0.037 0.000 2.543 190 R HA 0.317 4.677 4.340 0.033 0.000 0.277 190 R C -1.616 174.667 176.300 -0.028 0.000 1.074 190 R CA -0.906 55.172 56.100 -0.037 0.000 1.076 190 R CB 1.012 31.294 30.300 -0.030 0.000 0.993 190 R HN 0.254 nan 8.270 nan 0.000 0.459 191 P HA -0.140 nan 4.420 nan 0.000 0.216 191 P C 0.402 177.692 177.300 -0.018 0.000 1.153 191 P CA 1.106 64.192 63.100 -0.024 0.000 0.848 191 P CB 0.259 31.942 31.700 -0.027 0.000 0.787 192 E N -0.351 119.838 120.200 -0.018 0.000 2.208 192 E HA -0.215 4.155 4.350 0.033 0.000 0.202 192 E C 1.613 178.206 176.600 -0.012 0.000 1.014 192 E CA 1.452 57.843 56.400 -0.015 0.000 0.819 192 E CB -0.736 28.955 29.700 -0.016 0.000 0.735 192 E HN 0.362 nan 8.360 nan 0.000 0.469 193 D N -0.900 119.494 120.400 -0.011 0.000 2.216 193 D HA 0.033 4.693 4.640 0.033 0.000 0.208 193 D C 1.802 178.101 176.300 -0.002 0.000 0.960 193 D CA 0.759 54.756 54.000 -0.006 0.000 0.861 193 D CB 0.249 41.047 40.800 -0.004 0.000 0.985 193 D HN 0.206 nan 8.370 nan 0.000 0.493 194 L N -0.803 120.418 121.223 -0.003 0.000 2.500 194 L HA 0.355 4.715 4.340 0.033 0.000 0.219 194 L C 1.232 178.100 176.870 -0.003 0.000 1.057 194 L CA 0.216 55.057 54.840 0.001 0.000 0.854 194 L CB 0.522 42.584 42.059 0.006 0.000 1.078 194 L HN 0.034 nan 8.230 nan 0.000 0.480 195 G N -0.556 108.240 108.800 -0.007 0.000 2.359 195 G HA2 -0.111 3.868 3.960 0.033 0.000 0.303 195 G HA3 -0.111 3.868 3.960 0.033 0.000 0.303 195 G C -0.872 174.021 174.900 -0.010 0.000 1.293 195 G CA -0.288 44.807 45.100 -0.009 0.000 0.964 195 G HN -0.160 nan 8.290 nan 0.000 0.531 196 D N -0.410 119.983 120.400 -0.012 0.000 2.259 196 D HA 0.064 4.723 4.640 0.033 0.000 0.216 196 D C 1.774 178.066 176.300 -0.014 0.000 0.961 196 D CA 1.521 55.513 54.000 -0.013 0.000 0.878 196 D CB 0.095 40.887 40.800 -0.013 0.000 1.009 196 D HN 0.499 nan 8.370 nan 0.000 0.490 197 D N 0.616 121.007 120.400 -0.016 0.000 2.336 197 D HA 0.039 4.699 4.640 0.033 0.000 0.228 197 D C 0.919 177.205 176.300 -0.023 0.000 1.120 197 D CA -0.154 53.834 54.000 -0.021 0.000 0.839 197 D CB -0.509 40.277 40.800 -0.024 0.000 0.932 197 D HN 0.355 nan 8.370 nan 0.000 0.509 198 I N -3.531 117.029 120.570 -0.016 0.000 2.957 198 I HA 0.559 4.749 4.170 0.033 0.000 0.310 198 I C -0.435 175.684 176.117 0.004 0.000 1.063 198 I CA -1.668 59.624 61.300 -0.013 0.000 1.033 198 I CB 2.133 40.126 38.000 -0.012 0.000 1.230 198 I HN -0.395 nan 8.210 nan 0.000 0.447 199 V N 4.265 124.190 119.914 0.018 0.000 2.530 199 V HA 0.379 4.518 4.120 0.033 0.000 0.282 199 V C 0.198 176.344 176.094 0.086 0.000 1.048 199 V CA 0.098 62.434 62.300 0.060 0.000 0.997 199 V CB 0.812 32.680 31.823 0.076 0.000 0.987 199 V HN 0.456 nan 8.190 nan 0.000 0.477 200 I N 5.031 125.641 120.570 0.067 0.000 2.730 200 I HA 0.647 4.837 4.170 0.033 0.000 0.298 200 I C -0.444 175.640 176.117 -0.054 0.000 1.089 200 I CA -1.002 60.312 61.300 0.022 0.000 1.041 200 I CB 2.318 40.310 38.000 -0.014 0.000 1.235 200 I HN 0.488 nan 8.210 nan 0.000 0.423 201 V N 1.905 121.735 119.914 -0.140 0.000 2.815 201 V HA 0.556 4.695 4.120 0.033 0.000 0.314 201 V C -2.494 173.404 176.094 -0.326 0.000 1.064 201 V CA -1.683 60.405 62.300 -0.352 0.000 0.952 201 V CB 1.529 33.074 31.823 -0.463 0.000 1.020 201 V HN 0.514 nan 8.190 nan 0.000 0.439 202 P HA 0.072 nan 4.420 nan 0.000 0.217 202 P C -0.365 176.824 177.300 -0.185 0.000 1.151 202 P CA 1.343 64.301 63.100 -0.237 0.000 0.828 202 P CB 0.014 31.586 31.700 -0.215 0.000 0.788 203 D N -4.141 116.156 120.400 -0.173 0.000 2.626 203 D HA 0.084 4.744 4.640 0.033 0.000 0.278 203 D C 0.629 176.759 176.300 -0.283 0.000 1.211 203 D CA -0.472 53.406 54.000 -0.203 0.000 0.903 203 D CB -0.375 40.332 40.800 -0.155 0.000 1.408 203 D HN -0.146 nan 8.370 nan 0.000 0.454 204 T N -2.704 111.646 114.554 -0.340 0.000 3.007 204 T HA -0.137 4.233 4.350 0.033 0.000 0.270 204 T C 1.679 176.283 174.700 -0.160 0.000 1.107 204 T CA 1.468 63.386 62.100 -0.303 0.000 1.118 204 T CB -0.682 68.141 68.868 -0.074 0.000 0.889 204 T HN 0.494 nan 8.240 nan 0.000 0.506 205 S N 1.250 116.857 115.700 -0.156 0.000 2.440 205 S HA -0.201 4.289 4.470 0.033 0.000 0.238 205 S C 1.641 176.094 174.600 -0.244 0.000 1.010 205 S CA 1.019 59.118 58.200 -0.168 0.000 0.972 205 S CB -0.812 62.257 63.200 -0.218 0.000 0.774 205 S HN 0.753 nan 8.310 nan 0.000 0.501 206 H N -0.896 118.022 119.070 -0.253 0.000 2.548 206 H HA 0.247 4.821 4.556 0.031 0.000 0.268 206 H C -0.267 174.943 175.328 -0.197 0.000 0.975 206 H CA 0.497 56.352 56.048 -0.321 0.000 1.195 206 H CB -0.114 29.364 29.762 -0.474 0.000 1.397 206 H HN 0.376 nan 8.280 nan 0.000 0.572 207 Y N 2.377 122.697 120.300 0.034 0.000 2.517 207 Y HA 0.096 4.654 4.550 0.015 0.000 0.341 207 Y C 0.918 176.882 175.900 0.108 0.000 1.247 207 Y CA -0.708 57.454 58.100 0.103 0.000 1.774 207 Y CB -1.079 37.444 38.460 0.104 0.000 1.641 207 Y HN 0.080 nan 8.280 nan 0.000 0.457 208 T N -1.590 113.147 114.554 0.305 0.000 2.950 208 T HA 0.346 4.716 4.350 0.033 0.000 0.288 208 T C 0.882 175.726 174.700 0.240 0.000 1.035 208 T CA -0.924 61.307 62.100 0.219 0.000 1.028 208 T CB 1.623 70.586 68.868 0.158 0.000 1.109 208 T HN 0.302 nan 8.240 nan 0.000 0.514 209 L N 1.201 122.528 121.223 0.174 0.000 1.994 209 L HA 0.051 4.411 4.340 0.033 0.000 0.208 209 L C 2.714 179.697 176.870 0.188 0.000 1.071 209 L CA 2.517 57.461 54.840 0.174 0.000 0.745 209 L CB -1.250 40.882 42.059 0.121 0.000 0.892 209 L HN 1.038 nan 8.230 nan 0.000 0.431 210 E N -1.208 119.090 120.200 0.163 0.000 2.108 210 E HA -0.367 4.003 4.350 0.033 0.000 0.203 210 E C 2.176 178.902 176.600 0.210 0.000 1.022 210 E CA 2.243 58.739 56.400 0.160 0.000 0.823 210 E CB -0.588 29.197 29.700 0.141 0.000 0.744 210 E HN 0.510 nan 8.360 nan 0.000 0.456 211 F N 1.028 121.041 119.950 0.105 0.000 2.163 211 F HA -0.018 4.526 4.527 0.028 0.000 0.297 211 F C 1.894 177.767 175.800 0.121 0.000 1.094 211 F CA 1.081 59.148 58.000 0.111 0.000 1.290 211 F CB -0.069 39.004 39.000 0.122 0.000 1.017 211 F HN 0.015 nan 8.300 nan 0.000 0.483 212 L N 0.234 121.508 121.223 0.086 0.000 2.046 212 L HA -0.239 4.120 4.340 0.033 0.000 0.208 212 L C 2.416 179.315 176.870 0.048 0.000 1.077 212 L CA 1.610 56.410 54.840 -0.067 0.000 0.747 212 L CB -1.008 40.994 42.059 -0.095 0.000 0.896 212 L HN 0.140 nan 8.230 nan 0.000 0.432 213 K N 0.317 120.844 120.400 0.211 0.000 2.032 213 K HA -0.212 4.128 4.320 0.033 0.000 0.209 213 K C 1.974 178.663 176.600 0.149 0.000 1.048 213 K CA 1.599 58.044 56.287 0.264 0.000 0.927 213 K CB -0.150 32.450 32.500 0.168 0.000 0.712 213 K HN 0.404 nan 8.250 nan 0.000 0.441 214 E N 0.465 120.675 120.200 0.016 0.000 2.038 214 E HA -0.189 4.180 4.350 0.033 0.000 0.195 214 E C 2.141 178.687 176.600 -0.089 0.000 1.000 214 E CA 1.403 57.781 56.400 -0.036 0.000 0.803 214 E CB -0.152 29.511 29.700 -0.062 0.000 0.750 214 E HN 0.021 nan 8.360 nan 0.000 0.448 215 V N 1.414 121.175 119.914 -0.255 0.000 2.252 215 V HA -0.280 3.859 4.120 0.033 0.000 0.249 215 V C 2.010 178.072 176.094 -0.054 0.000 1.056 215 V CA 1.969 64.132 62.300 -0.229 0.000 1.022 215 V CB -0.704 30.896 31.823 -0.372 0.000 0.641 215 V HN 0.567 nan 8.190 nan 0.000 0.445 216 W N 0.333 121.557 121.300 -0.127 0.000 2.321 216 W HA -0.211 4.472 4.660 0.038 0.000 0.306 216 W C 2.124 178.637 176.519 -0.010 0.000 1.217 216 W CA 1.972 59.296 57.345 -0.035 0.000 1.257 216 W CB -0.346 29.186 29.460 0.120 0.000 1.145 216 W HN 0.254 nan 8.180 nan 0.000 0.509 217 L N 0.456 121.747 121.223 0.113 0.000 2.056 217 L HA -0.251 4.109 4.340 0.033 0.000 0.207 217 L C 2.758 179.581 176.870 -0.079 0.000 1.078 217 L CA 1.500 56.345 54.840 0.008 0.000 0.749 217 L CB -1.117 40.986 42.059 0.074 0.000 0.901 217 L HN -0.008 nan 8.230 nan 0.000 0.433 218 Q N 0.046 119.804 119.800 -0.071 0.000 2.096 218 Q HA -0.191 4.169 4.340 0.033 0.000 0.204 218 Q C 1.710 177.635 176.000 -0.125 0.000 0.982 218 Q CA 1.305 57.059 55.803 -0.082 0.000 0.850 218 Q CB 0.077 28.771 28.738 -0.074 0.000 0.901 218 Q HN 0.225 nan 8.270 nan 0.000 0.422 219 K N 0.558 120.847 120.400 -0.185 0.000 2.555 219 K HA 0.042 4.382 4.320 0.033 0.000 0.193 219 K C 0.259 176.692 176.600 -0.277 0.000 1.032 219 K CA 0.592 56.739 56.287 -0.233 0.000 1.004 219 K CB 0.132 32.456 32.500 -0.294 0.000 0.804 219 K HN 0.379 nan 8.250 nan 0.000 0.496 220 Q N 0.000 119.649 119.800 -0.251 0.000 2.315 220 Q HA 0.000 4.360 4.340 0.033 0.000 0.214 220 Q CA 0.000 55.669 55.803 -0.222 0.000 1.022 220 Q CB 0.000 28.558 28.738 -0.299 0.000 1.108 220 Q HN 0.000 nan 8.270 nan 0.000 0.481