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 2cmh_1_B DATA FIRST_RESID 1 DATA SEQUENCE MWITQEITPY LRKEYTIEAK LLDVRSEHNI LEIFKSKDFG EIAMLNRQLL DATA SEQUENCE FKNFLHIESE LLAHMGGCTK KELKEVLIVD GFDLELAHQL FKYDTHIDFV DATA SEQUENCE QADEKILDSF ISFFPHFHEV KNNKNFTHAK QLLDLDIKKY DLIFCLQEPD DATA SEQUENCE IHRIDGLKRM LKEDGVFISV AKHPLLEHVS MQNALKNMGG VFSVAMPFVA DATA SEQUENCE PLRILSNKGY IYASFKTHPL KDLMTPKIEA LTSVRYYNED IHRAAFALPK DATA SEQUENCE NLQEVFKDNI KS 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 0.000 176.286 176.300 -0.023 0.000 1.140 1 M CA 0.000 55.360 55.300 0.100 0.000 0.988 1 M CB 0.000 32.619 32.600 0.032 0.000 1.302 2 W N 4.538 125.813 121.300 -0.040 0.000 2.975 2 W HA 0.840 5.504 4.660 0.007 0.000 0.342 2 W C -0.766 175.675 176.519 -0.130 0.000 1.168 2 W CA -0.526 56.781 57.345 -0.063 0.000 1.141 2 W CB 1.119 30.555 29.460 -0.040 0.000 1.445 2 W HN 0.653 nan 8.180 nan 0.000 0.560 3 I N -0.793 119.835 120.570 0.096 0.000 3.145 3 I HA 0.949 5.123 4.170 0.007 0.000 0.313 3 I C -0.305 175.850 176.117 0.064 0.000 1.122 3 I CA -1.036 60.221 61.300 -0.072 0.000 0.987 3 I CB 2.253 40.004 38.000 -0.415 0.000 1.236 3 I HN 0.391 nan 8.210 nan 0.000 0.453 4 T N -0.144 114.425 114.554 0.026 0.000 2.907 4 T HA 0.579 4.933 4.350 0.007 0.000 0.290 4 T C -0.949 173.791 174.700 0.067 0.000 1.066 4 T CA -0.701 61.433 62.100 0.058 0.000 1.012 4 T CB 1.925 70.804 68.868 0.017 0.000 1.184 4 T HN 0.933 nan 8.240 nan 0.000 0.522 5 Q N 0.243 120.090 119.800 0.078 0.000 2.269 5 Q HA 0.332 4.676 4.340 0.007 0.000 0.263 5 Q C -1.420 174.605 176.000 0.042 0.000 0.983 5 Q CA -0.407 55.447 55.803 0.085 0.000 0.777 5 Q CB 1.821 30.671 28.738 0.186 0.000 1.273 5 Q HN 0.772 nan 8.270 nan 0.000 0.440 6 E N 4.263 124.475 120.200 0.020 0.000 1.893 6 E HA 0.066 4.421 4.350 0.007 0.000 0.269 6 E C 0.719 177.316 176.600 -0.004 0.000 1.129 6 E CA -0.174 56.224 56.400 -0.005 0.000 0.904 6 E CB 0.488 30.174 29.700 -0.024 0.000 1.077 6 E HN 0.687 nan 8.360 nan 0.000 0.407 7 I N 1.522 122.091 120.570 -0.001 0.000 2.617 7 I HA -0.009 4.165 4.170 0.007 0.000 0.256 7 I C 0.474 176.579 176.117 -0.019 0.000 1.167 7 I CA 1.257 62.554 61.300 -0.004 0.000 1.469 7 I CB 0.616 38.613 38.000 -0.005 0.000 1.098 7 I HN 0.195 nan 8.210 nan 0.000 0.436 8 T N -0.301 114.235 114.554 -0.030 0.000 2.853 8 T HA 0.379 4.733 4.350 0.007 0.000 0.311 8 T C -2.484 172.138 174.700 -0.130 0.000 1.307 8 T CA -0.821 61.246 62.100 -0.054 0.000 1.019 8 T CB 1.873 70.743 68.868 0.004 0.000 1.264 8 T HN -0.213 nan 8.240 nan 0.000 0.497 9 P HA 0.020 nan 4.420 nan 0.000 0.226 9 P C -0.143 176.799 177.300 -0.596 0.000 1.146 9 P CA 1.092 63.891 63.100 -0.502 0.000 0.773 9 P CB 0.017 31.275 31.700 -0.738 0.000 0.772 10 Y N -2.867 117.425 120.300 -0.014 0.000 2.626 10 Y HA 0.427 4.982 4.550 0.008 0.000 0.248 10 Y C 0.342 176.229 175.900 -0.021 0.000 1.147 10 Y CA -0.775 57.315 58.100 -0.017 0.000 1.219 10 Y CB 0.451 38.903 38.460 -0.014 0.000 1.279 10 Y HN -0.187 nan 8.280 nan 0.000 0.541 11 L N 0.603 121.863 121.223 0.062 0.000 2.438 11 L HA 0.683 5.028 4.340 0.007 0.000 0.270 11 L C -1.028 175.839 176.870 -0.005 0.000 0.972 11 L CA -0.984 53.875 54.840 0.031 0.000 0.831 11 L CB 1.680 43.759 42.059 0.034 0.000 1.273 11 L HN 0.005 nan 8.230 nan 0.000 0.405 12 R N 2.996 123.487 120.500 -0.015 0.000 2.837 12 R HA 0.686 5.030 4.340 0.007 0.000 0.271 12 R C -1.187 175.088 176.300 -0.042 0.000 0.993 12 R CA -0.918 55.168 56.100 -0.024 0.000 0.931 12 R CB 2.220 32.502 30.300 -0.029 0.000 1.206 12 R HN 0.543 nan 8.270 nan 0.000 0.474 13 K N 1.418 121.791 120.400 -0.046 0.000 2.270 13 K HA 0.333 4.657 4.320 0.007 0.000 0.255 13 K C -1.078 175.439 176.600 -0.139 0.000 0.936 13 K CA -0.680 55.529 56.287 -0.131 0.000 0.809 13 K CB 2.188 34.601 32.500 -0.145 0.000 1.131 13 K HN 0.456 nan 8.250 nan 0.000 0.427 14 E N 2.698 122.789 120.200 -0.181 0.000 2.216 14 E HA 0.204 4.559 4.350 0.007 0.000 0.260 14 E C -1.339 175.326 176.600 0.108 0.000 0.880 14 E CA -0.668 55.764 56.400 0.053 0.000 0.765 14 E CB 1.319 31.086 29.700 0.111 0.000 1.174 14 E HN 0.383 nan 8.360 nan 0.000 0.417 15 Y N 0.990 121.405 120.300 0.191 0.000 2.328 15 Y HA 0.186 4.740 4.550 0.007 0.000 0.337 15 Y C 0.779 176.512 175.900 -0.278 0.000 1.008 15 Y CA -0.582 57.495 58.100 -0.039 0.000 1.129 15 Y CB 1.534 39.904 38.460 -0.150 0.000 1.185 15 Y HN 0.278 nan 8.280 nan 0.000 0.476 16 T N 5.123 119.327 114.554 -0.584 0.000 2.870 16 T HA 0.347 4.701 4.350 0.007 0.000 0.300 16 T C -0.338 174.137 174.700 -0.375 0.000 0.989 16 T CA 0.109 61.584 62.100 -1.043 0.000 1.139 16 T CB 0.039 68.228 68.868 -1.133 0.000 0.920 16 T HN 0.263 nan 8.240 nan 0.000 0.537 17 I N 2.286 122.670 120.570 -0.311 0.000 2.646 17 I HA 0.290 4.464 4.170 0.007 0.000 0.299 17 I C 1.075 177.148 176.117 -0.073 0.000 1.036 17 I CA -0.260 60.968 61.300 -0.121 0.000 1.074 17 I CB 2.123 40.049 38.000 -0.124 0.000 1.258 17 I HN 0.691 nan 8.210 nan 0.000 0.430 18 E N 3.408 123.606 120.200 -0.003 0.000 2.307 18 E HA 0.470 4.824 4.350 0.007 0.000 0.195 18 E C -0.139 176.482 176.600 0.035 0.000 0.975 18 E CA 0.187 56.590 56.400 0.006 0.000 0.878 18 E CB 0.601 30.308 29.700 0.012 0.000 0.845 18 E HN 0.615 nan 8.360 nan 0.000 0.488 19 A N 1.023 123.888 122.820 0.075 0.000 2.586 19 A HA 0.446 4.770 4.320 0.007 0.000 0.291 19 A C -1.638 176.034 177.584 0.147 0.000 1.062 19 A CA -0.752 51.335 52.037 0.083 0.000 0.666 19 A CB 1.394 20.417 19.000 0.039 0.000 1.281 19 A HN -0.023 nan 8.150 nan 0.000 0.421 20 K N 1.254 121.712 120.400 0.096 0.000 2.265 20 K HA 0.647 4.972 4.320 0.007 0.000 0.267 20 K C -0.335 176.194 176.600 -0.119 0.000 0.994 20 K CA -0.587 55.697 56.287 -0.006 0.000 0.860 20 K CB 0.681 33.194 32.500 0.021 0.000 1.099 20 K HN 0.634 nan 8.250 nan 0.000 0.448 21 L N 4.033 125.127 121.223 -0.215 0.000 2.408 21 L HA 0.291 4.635 4.340 0.007 0.000 0.215 21 L C 0.354 177.093 176.870 -0.218 0.000 1.081 21 L CA 0.160 54.895 54.840 -0.175 0.000 0.840 21 L CB 0.273 42.249 42.059 -0.139 0.000 1.002 21 L HN 0.517 nan 8.230 nan 0.000 0.468 22 L N -0.621 120.409 121.223 -0.321 0.000 2.506 22 L HA 0.342 4.686 4.340 0.007 0.000 0.257 22 L C -1.978 174.685 176.870 -0.345 0.000 0.964 22 L CA -0.514 54.143 54.840 -0.304 0.000 0.836 22 L CB 3.066 44.930 42.059 -0.324 0.000 1.384 22 L HN -0.142 nan 8.230 nan 0.000 0.410 23 D N 2.003 122.248 120.400 -0.259 0.000 2.381 23 D HA 0.452 5.096 4.640 0.007 0.000 0.245 23 D C -1.392 174.795 176.300 -0.189 0.000 1.297 23 D CA -0.139 53.726 54.000 -0.224 0.000 0.931 23 D CB 1.421 42.125 40.800 -0.159 0.000 1.334 23 D HN 0.070 nan 8.370 nan 0.000 0.535 24 V N 2.811 122.592 119.914 -0.222 0.000 2.713 24 V HA 0.690 4.814 4.120 0.007 0.000 0.307 24 V C 0.056 176.056 176.094 -0.156 0.000 1.052 24 V CA -0.741 61.446 62.300 -0.189 0.000 0.967 24 V CB 1.919 33.600 31.823 -0.237 0.000 1.019 24 V HN 0.468 nan 8.190 nan 0.000 0.459 25 R N 1.378 121.811 120.500 -0.113 0.000 2.522 25 R HA 0.551 4.895 4.340 0.007 0.000 0.273 25 R C -0.607 175.659 176.300 -0.057 0.000 1.133 25 R CA -0.088 55.962 56.100 -0.084 0.000 0.969 25 R CB 2.029 32.287 30.300 -0.071 0.000 1.235 25 R HN 1.004 nan 8.270 nan 0.000 0.433 26 S N 1.120 116.797 115.700 -0.039 0.000 2.795 26 S HA 0.264 4.739 4.470 0.007 0.000 0.308 26 S C 0.686 175.257 174.600 -0.048 0.000 1.098 26 S CA -0.780 57.410 58.200 -0.016 0.000 0.934 26 S CB 1.531 64.754 63.200 0.039 0.000 1.300 26 S HN 0.767 nan 8.310 nan 0.000 0.566 27 E N -0.681 119.464 120.200 -0.091 0.000 2.274 27 E HA -0.088 4.266 4.350 0.007 0.000 0.194 27 E C 0.680 177.023 176.600 -0.429 0.000 0.996 27 E CA 0.778 57.016 56.400 -0.270 0.000 0.840 27 E CB -0.011 29.473 29.700 -0.360 0.000 0.772 27 E HN 0.681 nan 8.360 nan 0.000 0.491 28 H N -1.508 117.593 119.070 0.052 0.000 3.440 28 H HA 0.322 4.882 4.556 0.006 0.000 0.259 28 H C -0.229 175.141 175.328 0.071 0.000 1.120 28 H CA 0.033 56.120 56.048 0.064 0.000 1.191 28 H CB 0.720 30.534 29.762 0.088 0.000 1.537 28 H HN 0.039 nan 8.280 nan 0.000 0.547 29 N N 0.893 119.679 118.700 0.143 0.000 2.396 29 N HA 0.332 5.076 4.740 0.007 0.000 0.275 29 N C -1.359 174.144 175.510 -0.012 0.000 1.218 29 N CA -0.628 52.471 53.050 0.081 0.000 0.812 29 N CB 3.118 41.667 38.487 0.103 0.000 1.592 29 N HN -0.000 nan 8.380 nan 0.000 0.480 30 I N 0.782 121.323 120.570 -0.048 0.000 2.533 30 I HA 0.636 4.810 4.170 0.007 0.000 0.290 30 I C -1.994 174.031 176.117 -0.154 0.000 1.056 30 I CA -0.778 60.466 61.300 -0.093 0.000 1.057 30 I CB 1.609 39.573 38.000 -0.060 0.000 1.240 30 I HN 0.553 nan 8.210 nan 0.000 0.423 31 L N 7.116 128.200 121.223 -0.232 0.000 2.409 31 L HA 0.642 4.986 4.340 0.007 0.000 0.272 31 L C -1.200 175.454 176.870 -0.360 0.000 0.980 31 L CA 0.124 54.762 54.840 -0.335 0.000 0.826 31 L CB 1.945 43.688 42.059 -0.526 0.000 1.268 31 L HN 0.699 nan 8.230 nan 0.000 0.407 32 E N 6.098 126.077 120.200 -0.368 0.000 2.222 32 E HA 0.566 4.921 4.350 0.007 0.000 0.267 32 E C -1.215 174.949 176.600 -0.726 0.000 0.884 32 E CA -0.657 55.431 56.400 -0.520 0.000 0.764 32 E CB 2.776 32.229 29.700 -0.412 0.000 1.169 32 E HN 0.535 nan 8.360 nan 0.000 0.413 33 I N 2.945 123.004 120.570 -0.853 0.000 2.436 33 I HA 0.414 4.588 4.170 0.007 0.000 0.289 33 I C -0.890 174.750 176.117 -0.795 0.000 1.010 33 I CA -0.718 60.165 61.300 -0.695 0.000 1.098 33 I CB 0.801 38.531 38.000 -0.451 0.000 1.266 33 I HN 0.382 nan 8.210 nan 0.000 0.434 34 F N 4.016 123.896 119.950 -0.117 0.000 2.556 34 F HA 0.512 5.044 4.527 0.008 0.000 0.327 34 F C 0.184 175.966 175.800 -0.030 0.000 1.059 34 F CA -0.924 57.031 58.000 -0.075 0.000 0.953 34 F CB 1.454 40.400 39.000 -0.090 0.000 1.227 34 F HN 0.254 nan 8.300 nan 0.000 0.478 35 K N 1.224 121.729 120.400 0.175 0.000 2.265 35 K HA 0.517 4.841 4.320 0.007 0.000 0.267 35 K C -0.931 175.739 176.600 0.118 0.000 0.994 35 K CA -0.210 56.145 56.287 0.114 0.000 0.860 35 K CB 1.411 33.950 32.500 0.065 0.000 1.099 35 K HN 0.670 nan 8.250 nan 0.000 0.448 36 S N 2.915 118.698 115.700 0.139 0.000 2.501 36 S HA 0.182 4.656 4.470 0.007 0.000 0.301 36 S C 0.566 175.249 174.600 0.139 0.000 1.096 36 S CA -0.738 57.563 58.200 0.168 0.000 1.063 36 S CB 1.455 64.848 63.200 0.322 0.000 1.042 36 S HN 0.801 nan 8.310 nan 0.000 0.494 37 K N 1.990 122.447 120.400 0.095 0.000 2.555 37 K HA -0.028 4.296 4.320 0.007 0.000 0.193 37 K C -0.395 176.217 176.600 0.020 0.000 1.032 37 K CA 1.398 57.712 56.287 0.045 0.000 1.004 37 K CB 0.050 32.560 32.500 0.017 0.000 0.804 37 K HN 0.603 nan 8.250 nan 0.000 0.496 38 D N -1.389 119.029 120.400 0.031 0.000 2.680 38 D HA 0.054 4.698 4.640 0.007 0.000 0.295 38 D C 0.411 176.596 176.300 -0.192 0.000 1.097 38 D CA 0.263 54.151 54.000 -0.187 0.000 0.952 38 D CB -0.007 40.498 40.800 -0.491 0.000 1.491 38 D HN 0.096 nan 8.370 nan 0.000 0.486 39 F N 1.156 121.282 119.950 0.294 0.000 2.664 39 F HA 0.490 5.021 4.527 0.007 0.000 0.301 39 F C 1.738 177.723 175.800 0.309 0.000 1.126 39 F CA 0.061 58.353 58.000 0.487 0.000 1.373 39 F CB -0.112 39.279 39.000 0.653 0.000 1.042 39 F HN 0.087 nan 8.300 nan 0.000 0.535 40 G N 0.814 109.768 108.800 0.258 0.000 2.550 40 G HA2 -0.267 3.698 3.960 0.007 0.000 0.277 40 G HA3 -0.267 3.698 3.960 0.007 0.000 0.277 40 G C -0.140 174.863 174.900 0.172 0.000 1.190 40 G CA -0.314 44.867 45.100 0.135 0.000 0.971 40 G HN 0.341 nan 8.290 nan 0.000 0.559 41 E N 0.247 120.528 120.200 0.136 0.000 2.313 41 E HA 0.531 4.885 4.350 0.007 0.000 0.272 41 E C -0.384 176.388 176.600 0.287 0.000 1.038 41 E CA -0.673 55.845 56.400 0.197 0.000 0.863 41 E CB 1.436 31.264 29.700 0.214 0.000 1.060 41 E HN 0.322 nan 8.360 nan 0.000 0.402 42 I N 1.548 122.225 120.570 0.178 0.000 2.433 42 I HA 0.369 4.543 4.170 0.007 0.000 0.292 42 I C -0.139 175.945 176.117 -0.054 0.000 1.001 42 I CA -1.034 60.237 61.300 -0.048 0.000 1.119 42 I CB 1.194 38.991 38.000 -0.338 0.000 1.289 42 I HN 0.502 nan 8.210 nan 0.000 0.438 43 A N 7.107 129.760 122.820 -0.278 0.000 2.304 43 A HA 0.768 5.092 4.320 0.007 0.000 0.323 43 A C -0.397 177.030 177.584 -0.261 0.000 1.195 43 A CA -0.615 51.111 52.037 -0.519 0.000 0.826 43 A CB 1.075 19.370 19.000 -1.175 0.000 1.184 43 A HN 0.778 nan 8.150 nan 0.000 0.496 44 M N 3.910 123.418 119.600 -0.153 0.000 2.036 44 M HA 0.513 4.998 4.480 0.007 0.000 0.337 44 M C -1.755 174.490 176.300 -0.091 0.000 1.012 44 M CA -0.765 54.510 55.300 -0.043 0.000 0.962 44 M CB 0.543 33.229 32.600 0.144 0.000 1.423 44 M HN 0.617 nan 8.290 nan 0.000 0.405 45 L N 6.693 127.879 121.223 -0.062 0.000 2.276 45 L HA 0.475 4.819 4.340 0.007 0.000 0.286 45 L C -0.311 176.565 176.870 0.011 0.000 1.024 45 L CA 0.318 55.131 54.840 -0.046 0.000 0.826 45 L CB 0.784 42.858 42.059 0.024 0.000 1.211 45 L HN 0.800 nan 8.230 nan 0.000 0.422 46 N N 4.164 122.866 118.700 0.002 0.000 2.689 46 N HA -0.282 4.462 4.740 0.007 0.000 0.263 46 N C 0.265 175.794 175.510 0.032 0.000 0.987 46 N CA 1.149 54.217 53.050 0.029 0.000 0.782 46 N CB -0.841 37.684 38.487 0.063 0.000 0.903 46 N HN 0.735 nan 8.380 nan 0.000 0.547 47 R N -1.054 119.460 120.500 0.022 0.000 3.405 47 R HA -0.249 4.095 4.340 0.007 0.000 0.258 47 R C -0.902 175.418 176.300 0.033 0.000 1.030 47 R CA 1.223 57.337 56.100 0.024 0.000 0.691 47 R CB -0.844 29.468 30.300 0.020 0.000 1.093 47 R HN 0.519 nan 8.270 nan 0.000 0.448 48 Q N 0.487 120.309 119.800 0.037 0.000 2.304 48 Q HA 0.317 4.661 4.340 0.007 0.000 0.270 48 Q C -0.987 175.036 176.000 0.038 0.000 1.035 48 Q CA -1.111 54.725 55.803 0.056 0.000 0.781 48 Q CB 1.887 30.672 28.738 0.078 0.000 1.261 48 Q HN 0.016 nan 8.270 nan 0.000 0.444 49 L N 2.617 123.867 121.223 0.044 0.000 2.325 49 L HA 0.475 4.819 4.340 0.007 0.000 0.279 49 L C -0.710 176.183 176.870 0.037 0.000 1.054 49 L CA -0.270 54.537 54.840 -0.054 0.000 0.804 49 L CB 0.705 42.664 42.059 -0.168 0.000 1.200 49 L HN 0.410 nan 8.230 nan 0.000 0.436 50 L N 3.271 124.455 121.223 -0.066 0.000 2.365 50 L HA 0.556 4.900 4.340 0.007 0.000 0.273 50 L C -0.955 176.008 176.870 0.155 0.000 1.000 50 L CA -0.075 54.893 54.840 0.213 0.000 0.819 50 L CB 1.433 43.665 42.059 0.287 0.000 1.284 50 L HN 0.197 nan 8.230 nan 0.000 0.418 51 F N 2.000 122.174 119.950 0.374 0.000 2.426 51 F HA 0.430 4.961 4.527 0.007 0.000 0.348 51 F C 1.326 177.310 175.800 0.307 0.000 1.124 51 F CA -0.786 57.454 58.000 0.399 0.000 1.008 51 F CB 1.553 40.828 39.000 0.459 0.000 1.139 51 F HN 0.539 nan 8.300 nan 0.000 0.452 52 K N 2.680 123.191 120.400 0.186 0.000 2.009 52 K HA -0.194 4.130 4.320 0.007 0.000 0.210 52 K C 1.106 177.656 176.600 -0.084 0.000 1.049 52 K CA 1.928 58.035 56.287 -0.300 0.000 0.929 52 K CB -0.147 32.015 32.500 -0.563 0.000 0.714 52 K HN 0.725 nan 8.250 nan 0.000 0.440 53 N N -0.773 117.880 118.700 -0.079 0.000 2.585 53 N HA -0.116 4.628 4.740 0.007 0.000 0.188 53 N C 0.154 175.343 175.510 -0.534 0.000 1.102 53 N CA 0.572 53.398 53.050 -0.374 0.000 0.920 53 N CB 0.058 38.177 38.487 -0.612 0.000 0.963 53 N HN 0.166 nan 8.380 nan 0.000 0.447 54 F N -0.652 119.473 119.950 0.292 0.000 2.775 54 F HA 0.301 4.832 4.527 0.007 0.000 0.313 54 F C 1.227 177.045 175.800 0.031 0.000 1.121 54 F CA -0.347 57.774 58.000 0.202 0.000 1.206 54 F CB 0.129 39.179 39.000 0.083 0.000 1.052 54 F HN -0.113 nan 8.300 nan 0.000 0.524 55 L N 0.834 122.228 121.223 0.285 0.000 2.131 55 L HA -0.236 4.108 4.340 0.007 0.000 0.210 55 L C 3.010 179.941 176.870 0.102 0.000 1.092 55 L CA 1.378 56.344 54.840 0.211 0.000 0.759 55 L CB -0.743 41.456 42.059 0.233 0.000 0.903 55 L HN 0.429 nan 8.230 nan 0.000 0.435 56 H N -0.124 118.999 119.070 0.089 0.000 2.422 56 H HA -0.159 4.402 4.556 0.007 0.000 0.298 56 H C 2.105 177.445 175.328 0.021 0.000 1.098 56 H CA 1.439 57.531 56.048 0.072 0.000 1.315 56 H CB -0.800 29.025 29.762 0.105 0.000 1.382 56 H HN 0.351 nan 8.280 nan 0.000 0.523 57 I N 1.267 121.412 120.570 -0.707 0.000 2.069 57 I HA -0.288 3.886 4.170 0.007 0.000 0.237 57 I C 2.924 178.789 176.117 -0.419 0.000 1.053 57 I CA 2.109 62.961 61.300 -0.747 0.000 1.311 57 I CB -0.400 37.093 38.000 -0.846 0.000 1.030 57 I HN 0.299 nan 8.210 nan 0.000 0.398 58 E N 0.833 120.883 120.200 -0.250 0.000 2.106 58 E HA -0.217 4.137 4.350 0.007 0.000 0.192 58 E C 2.268 178.781 176.600 -0.146 0.000 0.984 58 E CA 1.712 58.025 56.400 -0.144 0.000 0.806 58 E CB 0.063 29.745 29.700 -0.030 0.000 0.750 58 E HN 0.567 nan 8.360 nan 0.000 0.458 59 S N 0.508 116.132 115.700 -0.127 0.000 2.356 59 S HA -0.196 4.279 4.470 0.007 0.000 0.223 59 S C 1.834 176.286 174.600 -0.246 0.000 1.032 59 S CA 1.295 59.386 58.200 -0.181 0.000 1.005 59 S CB -0.420 62.703 63.200 -0.128 0.000 0.867 59 S HN 0.312 nan 8.310 nan 0.000 0.449 60 E N 1.063 121.180 120.200 -0.137 0.000 2.077 60 E HA -0.079 4.276 4.350 0.007 0.000 0.193 60 E C 2.099 178.597 176.600 -0.171 0.000 0.989 60 E CA 1.123 57.428 56.400 -0.158 0.000 0.800 60 E CB -0.366 29.479 29.700 0.242 0.000 0.746 60 E HN 0.417 nan 8.360 nan 0.000 0.452 61 L N 1.154 122.400 121.223 0.039 0.000 1.989 61 L HA -0.184 4.160 4.340 0.007 0.000 0.211 61 L C 2.033 178.846 176.870 -0.096 0.000 1.071 61 L CA 1.686 56.594 54.840 0.112 0.000 0.749 61 L CB -0.446 41.720 42.059 0.179 0.000 0.890 61 L HN 0.118 nan 8.230 nan 0.000 0.431 62 L N -0.806 120.321 121.223 -0.160 0.000 2.027 62 L HA -0.139 4.206 4.340 0.007 0.000 0.206 62 L C 2.671 179.480 176.870 -0.101 0.000 1.074 62 L CA 1.140 55.916 54.840 -0.107 0.000 0.745 62 L CB -0.981 40.954 42.059 -0.207 0.000 0.898 62 L HN 0.394 nan 8.230 nan 0.000 0.433 63 A N -0.237 122.372 122.820 -0.350 0.000 1.858 63 A HA -0.235 4.090 4.320 0.007 0.000 0.216 63 A C 1.956 179.438 177.584 -0.170 0.000 1.190 63 A CA 1.714 53.552 52.037 -0.331 0.000 0.617 63 A CB -0.994 17.675 19.000 -0.552 0.000 0.827 63 A HN 0.522 nan 8.150 nan 0.000 0.443 64 H N -1.679 117.264 119.070 -0.211 0.000 2.529 64 H HA 0.121 4.682 4.556 0.007 0.000 0.277 64 H C 1.969 177.112 175.328 -0.307 0.000 0.999 64 H CA 0.829 56.660 56.048 -0.361 0.000 1.256 64 H CB -0.069 29.181 29.762 -0.853 0.000 1.402 64 H HN 0.521 nan 8.280 nan 0.000 0.566 65 M N 0.750 120.313 119.600 -0.063 0.000 2.229 65 M HA -0.074 4.411 4.480 0.007 0.000 0.264 65 M C 2.191 178.656 176.300 0.276 0.000 1.063 65 M CA 1.684 57.142 55.300 0.263 0.000 1.114 65 M CB 0.055 32.709 32.600 0.090 0.000 1.387 65 M HN 0.355 nan 8.290 nan 0.000 0.420 66 G N -0.705 108.188 108.800 0.156 0.000 2.425 66 G HA2 -0.074 3.890 3.960 0.007 0.000 0.213 66 G HA3 -0.074 3.890 3.960 0.007 0.000 0.213 66 G C 1.405 176.286 174.900 -0.031 0.000 1.201 66 G CA 0.625 45.771 45.100 0.075 0.000 0.799 66 G HN 0.572 nan 8.290 nan 0.000 0.534 67 G N 0.058 108.768 108.800 -0.151 0.000 2.450 67 G HA2 -0.238 3.727 3.960 0.007 0.000 0.220 67 G HA3 -0.238 3.727 3.960 0.007 0.000 0.220 67 G C 1.530 176.348 174.900 -0.137 0.000 1.130 67 G CA 1.372 46.188 45.100 -0.475 0.000 0.760 67 G HN 0.476 nan 8.290 nan 0.000 0.557 68 C N -0.167 119.159 119.300 0.043 0.000 2.697 68 C HA 0.387 4.851 4.460 0.007 0.000 0.267 68 C C 2.303 177.311 174.990 0.031 0.000 1.278 68 C CA 0.692 59.754 59.018 0.074 0.000 1.708 68 C CB -0.689 27.130 27.740 0.131 0.000 1.860 68 C HN 0.428 nan 8.230 nan 0.000 0.589 69 T N -0.202 114.383 114.554 0.052 0.000 3.040 69 T HA 0.155 4.510 4.350 0.007 0.000 0.266 69 T C 0.357 175.091 174.700 0.057 0.000 1.005 69 T CA 0.341 62.483 62.100 0.070 0.000 0.906 69 T CB -0.172 68.802 68.868 0.177 0.000 1.082 69 T HN 0.419 nan 8.240 nan 0.000 0.531 70 K N 1.158 121.566 120.400 0.013 0.000 2.318 70 K HA 0.443 4.767 4.320 0.007 0.000 0.249 70 K C 0.475 177.073 176.600 -0.003 0.000 0.942 70 K CA -0.952 55.334 56.287 -0.003 0.000 0.808 70 K CB 1.779 34.253 32.500 -0.042 0.000 1.189 70 K HN -0.161 nan 8.250 nan 0.000 0.428 71 K N 1.228 121.635 120.400 0.013 0.000 2.001 71 K HA -0.133 4.191 4.320 0.007 0.000 0.208 71 K C 0.481 177.098 176.600 0.027 0.000 1.048 71 K CA 1.584 57.885 56.287 0.023 0.000 0.932 71 K CB 0.036 32.552 32.500 0.027 0.000 0.715 71 K HN 0.770 nan 8.250 nan 0.000 0.437 72 E N 0.210 120.422 120.200 0.019 0.000 2.308 72 E HA 0.405 4.759 4.350 0.007 0.000 0.275 72 E C -1.339 175.268 176.600 0.012 0.000 0.890 72 E CA -0.760 55.659 56.400 0.032 0.000 0.754 72 E CB 1.430 31.157 29.700 0.045 0.000 1.207 72 E HN -0.206 nan 8.360 nan 0.000 0.426 73 L N 3.194 124.428 121.223 0.018 0.000 2.277 73 L HA 0.370 4.715 4.340 0.007 0.000 0.284 73 L C 0.569 177.493 176.870 0.090 0.000 1.028 73 L CA 0.110 54.958 54.840 0.013 0.000 0.835 73 L CB 1.039 43.049 42.059 -0.081 0.000 1.215 73 L HN 0.705 nan 8.230 nan 0.000 0.425 74 K N 1.261 121.715 120.400 0.090 0.000 2.367 74 K HA 0.291 4.615 4.320 0.007 0.000 0.198 74 K C -0.272 176.418 176.600 0.150 0.000 1.132 74 K CA 0.119 56.475 56.287 0.115 0.000 0.941 74 K CB 0.978 33.522 32.500 0.073 0.000 1.052 74 K HN 0.354 nan 8.250 nan 0.000 0.507 75 E N 1.468 121.749 120.200 0.135 0.000 2.241 75 E HA 0.305 4.659 4.350 0.007 0.000 0.263 75 E C -1.272 175.532 176.600 0.339 0.000 0.882 75 E CA -0.440 56.077 56.400 0.195 0.000 0.769 75 E CB 2.535 32.225 29.700 -0.017 0.000 1.185 75 E HN -0.174 nan 8.360 nan 0.000 0.415 76 V N 2.929 123.084 119.914 0.400 0.000 2.769 76 V HA 0.471 4.596 4.120 0.007 0.000 0.312 76 V C -0.712 175.482 176.094 0.165 0.000 1.061 76 V CA -0.958 61.514 62.300 0.286 0.000 0.931 76 V CB 2.288 34.226 31.823 0.192 0.000 1.010 76 V HN 0.486 nan 8.190 nan 0.000 0.433 77 L N 5.018 126.128 121.223 -0.187 0.000 2.365 77 L HA 0.714 5.059 4.340 0.007 0.000 0.273 77 L C -1.090 175.682 176.870 -0.164 0.000 1.000 77 L CA -0.118 54.447 54.840 -0.459 0.000 0.819 77 L CB 1.625 42.932 42.059 -1.253 0.000 1.284 77 L HN 0.430 nan 8.230 nan 0.000 0.418 78 I N 5.934 126.397 120.570 -0.177 0.000 2.465 78 I HA 0.671 4.846 4.170 0.007 0.000 0.291 78 I C -0.421 175.449 176.117 -0.412 0.000 1.014 78 I CA -0.591 60.583 61.300 -0.210 0.000 1.093 78 I CB 1.858 39.696 38.000 -0.270 0.000 1.267 78 I HN 0.537 nan 8.210 nan 0.000 0.431 79 V N 1.300 121.018 119.914 -0.326 0.000 3.159 79 V HA 0.644 4.768 4.120 0.007 0.000 0.308 79 V C -0.408 175.515 176.094 -0.285 0.000 1.190 79 V CA -0.879 61.224 62.300 -0.328 0.000 1.037 79 V CB 2.214 33.923 31.823 -0.189 0.000 1.060 79 V HN 0.790 nan 8.190 nan 0.000 0.437 80 D N 0.324 120.555 120.400 -0.283 0.000 2.945 80 D HA -0.092 4.553 4.640 0.007 0.000 0.225 80 D C 0.335 176.479 176.300 -0.261 0.000 1.158 80 D CA 1.812 55.677 54.000 -0.225 0.000 0.805 80 D CB -1.223 39.509 40.800 -0.115 0.000 1.098 80 D HN 1.590 nan 8.370 nan 0.000 0.426 81 G N -1.648 106.897 108.800 -0.426 0.000 2.663 81 G HA2 0.557 4.521 3.960 0.007 0.000 0.299 81 G HA3 0.557 4.521 3.960 0.007 0.000 0.299 81 G C -0.585 174.017 174.900 -0.497 0.000 1.372 81 G CA -0.859 44.026 45.100 -0.359 0.000 0.781 81 G HN -0.004 nan 8.290 nan 0.000 0.491 82 F N -0.456 119.621 119.950 0.211 0.000 2.724 82 F HA 0.307 4.838 4.527 0.006 0.000 0.310 82 F C 0.567 176.483 175.800 0.194 0.000 1.107 82 F CA -0.669 57.525 58.000 0.324 0.000 1.218 82 F CB 1.197 40.370 39.000 0.289 0.000 1.042 82 F HN 0.270 nan 8.300 nan 0.000 0.540 83 D N 1.851 122.412 120.400 0.268 0.000 2.441 83 D HA 0.097 4.741 4.640 0.007 0.000 0.243 83 D C 1.148 177.313 176.300 -0.226 0.000 1.257 83 D CA 0.452 54.425 54.000 -0.045 0.000 1.027 83 D CB 0.304 41.092 40.800 -0.021 0.000 1.084 83 D HN 0.293 nan 8.370 nan 0.000 0.514 84 L N 2.325 123.110 121.223 -0.729 0.000 2.313 84 L HA -0.014 4.330 4.340 0.007 0.000 0.214 84 L C 2.027 178.539 176.870 -0.598 0.000 1.119 84 L CA 0.433 54.828 54.840 -0.741 0.000 0.809 84 L CB -0.016 41.563 42.059 -0.800 0.000 0.933 84 L HN 0.267 nan 8.230 nan 0.000 0.449 85 E N 0.268 120.059 120.200 -0.681 0.000 2.268 85 E HA -0.177 4.177 4.350 0.007 0.000 0.195 85 E C 2.046 178.516 176.600 -0.217 0.000 0.995 85 E CA 0.824 57.030 56.400 -0.324 0.000 0.836 85 E CB -0.045 29.520 29.700 -0.225 0.000 0.763 85 E HN 0.319 nan 8.360 nan 0.000 0.491 86 L N 0.596 121.652 121.223 -0.278 0.000 2.072 86 L HA 0.031 4.375 4.340 0.007 0.000 0.205 86 L C 2.114 178.785 176.870 -0.331 0.000 1.079 86 L CA 2.013 56.657 54.840 -0.327 0.000 0.752 86 L CB -0.748 41.084 42.059 -0.379 0.000 0.906 86 L HN -0.008 nan 8.230 nan 0.000 0.436 87 A N -1.031 121.629 122.820 -0.266 0.000 1.898 87 A HA -0.277 4.047 4.320 0.007 0.000 0.216 87 A C 2.293 179.689 177.584 -0.313 0.000 1.181 87 A CA 1.634 53.488 52.037 -0.304 0.000 0.620 87 A CB -1.143 17.739 19.000 -0.196 0.000 0.819 87 A HN 0.766 nan 8.150 nan 0.000 0.442 88 H N -0.241 118.665 119.070 -0.272 0.000 2.319 88 H HA -0.151 4.409 4.556 0.007 0.000 0.297 88 H C 2.041 177.285 175.328 -0.140 0.000 1.097 88 H CA 2.277 58.228 56.048 -0.162 0.000 1.285 88 H CB -0.084 29.530 29.762 -0.248 0.000 1.368 88 H HN 0.381 nan 8.280 nan 0.000 0.495 89 Q N 0.125 119.686 119.800 -0.399 0.000 2.119 89 Q HA -0.063 4.282 4.340 0.007 0.000 0.201 89 Q C 2.718 178.603 176.000 -0.192 0.000 0.972 89 Q CA 1.123 56.692 55.803 -0.389 0.000 0.847 89 Q CB -0.168 28.321 28.738 -0.414 0.000 0.903 89 Q HN 0.538 nan 8.270 nan 0.000 0.433 90 L N -0.656 120.447 121.223 -0.200 0.000 2.201 90 L HA -0.097 4.248 4.340 0.007 0.000 0.212 90 L C 1.581 178.468 176.870 0.028 0.000 1.105 90 L CA 0.441 55.264 54.840 -0.029 0.000 0.775 90 L CB -0.310 41.631 42.059 -0.197 0.000 0.913 90 L HN 0.071 nan 8.230 nan 0.000 0.440 91 F N 0.352 120.290 119.950 -0.019 0.000 2.805 91 F HA -0.049 4.481 4.527 0.006 0.000 0.301 91 F C 2.082 177.822 175.800 -0.099 0.000 1.196 91 F CA 0.475 58.458 58.000 -0.030 0.000 1.439 91 F CB -0.647 38.319 39.000 -0.056 0.000 1.117 91 F HN -0.031 nan 8.300 nan 0.000 0.581 92 K N -0.994 119.384 120.400 -0.036 0.000 2.217 92 K HA -0.082 4.243 4.320 0.007 0.000 0.202 92 K C -0.080 176.321 176.600 -0.333 0.000 1.051 92 K CA 0.698 56.837 56.287 -0.247 0.000 0.952 92 K CB 0.016 32.275 32.500 -0.402 0.000 0.736 92 K HN 0.142 nan 8.250 nan 0.000 0.453 93 Y N 0.326 120.683 120.300 0.095 0.000 2.376 93 Y HA 0.066 4.620 4.550 0.007 0.000 0.325 93 Y C 0.430 176.419 175.900 0.149 0.000 1.199 93 Y CA -1.173 56.985 58.100 0.097 0.000 1.206 93 Y CB 0.685 39.197 38.460 0.086 0.000 1.229 93 Y HN -0.132 nan 8.280 nan 0.000 0.480 94 D N 1.261 121.814 120.400 0.255 0.000 2.801 94 D HA 0.043 4.687 4.640 0.007 0.000 0.232 94 D C -0.325 176.125 176.300 0.250 0.000 1.128 94 D CA 0.246 54.374 54.000 0.214 0.000 1.003 94 D CB -0.343 40.541 40.800 0.140 0.000 1.110 94 D HN 0.507 nan 8.370 nan 0.000 0.477 95 T N 0.316 115.065 114.554 0.325 0.000 2.950 95 T HA 0.327 4.681 4.350 0.007 0.000 0.288 95 T C -0.752 174.180 174.700 0.385 0.000 1.035 95 T CA -0.670 61.607 62.100 0.295 0.000 1.028 95 T CB 0.984 69.988 68.868 0.226 0.000 1.109 95 T HN 0.348 nan 8.240 nan 0.000 0.514 96 H N 2.067 121.292 119.070 0.259 0.000 2.481 96 H HA 0.624 5.184 4.556 0.007 0.000 0.339 96 H C -0.611 174.864 175.328 0.245 0.000 1.131 96 H CA -0.704 55.522 56.048 0.295 0.000 1.301 96 H CB 0.547 30.427 29.762 0.197 0.000 1.476 96 H HN 0.301 nan 8.280 nan 0.000 0.529 97 I N 3.915 124.522 120.570 0.061 0.000 2.478 97 I HA 0.158 4.332 4.170 0.007 0.000 0.287 97 I C -0.786 175.440 176.117 0.181 0.000 1.042 97 I CA -0.754 60.636 61.300 0.151 0.000 1.067 97 I CB 1.443 39.432 38.000 -0.018 0.000 1.233 97 I HN 0.665 nan 8.210 nan 0.000 0.431 98 D N 5.761 126.321 120.400 0.267 0.000 2.274 98 D HA 0.359 5.004 4.640 0.007 0.000 0.239 98 D C -0.952 175.359 176.300 0.019 0.000 1.104 98 D CA 0.171 54.273 54.000 0.170 0.000 0.840 98 D CB 1.407 42.364 40.800 0.262 0.000 1.100 98 D HN 0.234 nan 8.370 nan 0.000 0.477 99 F N 3.213 122.997 119.950 -0.277 0.000 2.403 99 F HA 0.340 4.871 4.527 0.006 0.000 0.355 99 F C -0.791 174.866 175.800 -0.239 0.000 1.119 99 F CA -0.726 57.101 58.000 -0.288 0.000 1.007 99 F CB 0.986 39.720 39.000 -0.443 0.000 1.194 99 F HN 0.003 nan 8.300 nan 0.000 0.443 100 V N 5.324 125.007 119.914 -0.386 0.000 2.370 100 V HA 0.523 4.648 4.120 0.007 0.000 0.279 100 V C -0.817 175.086 176.094 -0.318 0.000 1.029 100 V CA -0.438 61.728 62.300 -0.223 0.000 0.870 100 V CB 1.287 33.007 31.823 -0.171 0.000 0.984 100 V HN 0.650 nan 8.190 nan 0.000 0.451 101 Q N 4.053 123.784 119.800 -0.116 0.000 2.487 101 Q HA 0.511 4.856 4.340 0.007 0.000 0.234 101 Q C 0.084 176.173 176.000 0.149 0.000 0.828 101 Q CA 0.198 55.941 55.803 -0.100 0.000 0.907 101 Q CB 1.317 29.965 28.738 -0.151 0.000 1.462 101 Q HN 0.765 nan 8.270 nan 0.000 0.442 102 A N 2.994 125.873 122.820 0.099 0.000 2.070 102 A HA -0.064 4.260 4.320 0.007 0.000 0.220 102 A C 0.829 178.551 177.584 0.229 0.000 1.159 102 A CA 1.364 53.494 52.037 0.155 0.000 0.656 102 A CB -0.036 19.011 19.000 0.077 0.000 0.800 102 A HN 0.629 nan 8.150 nan 0.000 0.453 103 D N 0.353 120.924 120.400 0.286 0.000 2.558 103 D HA 0.132 4.777 4.640 0.007 0.000 0.221 103 D C 0.903 177.464 176.300 0.435 0.000 1.143 103 D CA -0.068 54.154 54.000 0.371 0.000 1.010 103 D CB -0.001 41.085 40.800 0.477 0.000 1.068 103 D HN 0.467 nan 8.370 nan 0.000 0.511 104 E N 1.625 122.040 120.200 0.357 0.000 2.058 104 E HA -0.240 4.115 4.350 0.007 0.000 0.194 104 E C 1.636 178.414 176.600 0.297 0.000 0.997 104 E CA 0.839 57.460 56.400 0.369 0.000 0.801 104 E CB 0.181 30.020 29.700 0.231 0.000 0.746 104 E HN 0.421 nan 8.360 nan 0.000 0.450 105 K N 0.632 121.153 120.400 0.203 0.000 2.044 105 K HA -0.196 4.128 4.320 0.007 0.000 0.210 105 K C 2.141 178.789 176.600 0.080 0.000 1.049 105 K CA 1.355 57.714 56.287 0.119 0.000 0.927 105 K CB 0.000 32.544 32.500 0.073 0.000 0.713 105 K HN 0.025 nan 8.250 nan 0.000 0.443 106 I N 1.180 121.806 120.570 0.094 0.000 2.286 106 I HA -0.216 3.958 4.170 0.007 0.000 0.245 106 I C 2.411 178.535 176.117 0.013 0.000 1.104 106 I CA 0.687 61.936 61.300 -0.085 0.000 1.397 106 I CB -1.145 36.729 38.000 -0.210 0.000 1.072 106 I HN 0.270 nan 8.210 nan 0.000 0.417 107 L N 1.517 122.982 121.223 0.403 0.000 1.990 107 L HA -0.248 4.097 4.340 0.007 0.000 0.213 107 L C 2.010 179.251 176.870 0.617 0.000 1.072 107 L CA 2.097 57.368 54.840 0.718 0.000 0.755 107 L CB -0.939 41.562 42.059 0.737 0.000 0.889 107 L HN 0.194 nan 8.230 nan 0.000 0.432 108 D N -0.995 119.669 120.400 0.439 0.000 2.310 108 D HA -0.108 4.537 4.640 0.007 0.000 0.212 108 D C 2.196 178.549 176.300 0.087 0.000 0.965 108 D CA 1.138 55.366 54.000 0.380 0.000 0.879 108 D CB 0.043 41.007 40.800 0.273 0.000 0.921 108 D HN 0.378 nan 8.370 nan 0.000 0.510 109 S N 0.019 115.700 115.700 -0.031 0.000 2.469 109 S HA -0.093 4.381 4.470 0.007 0.000 0.238 109 S C 1.176 175.534 174.600 -0.404 0.000 0.998 109 S CA 0.298 58.331 58.200 -0.278 0.000 0.957 109 S CB -0.208 62.737 63.200 -0.425 0.000 0.764 109 S HN 0.239 nan 8.310 nan 0.000 0.514 110 F N 0.954 120.816 119.950 -0.146 0.000 2.773 110 F HA 0.254 4.785 4.527 0.007 0.000 0.304 110 F C 1.745 177.352 175.800 -0.322 0.000 1.129 110 F CA -0.548 57.309 58.000 -0.240 0.000 1.378 110 F CB -0.372 38.488 39.000 -0.233 0.000 1.095 110 F HN 0.160 nan 8.300 nan 0.000 0.565 111 I N -0.467 119.733 120.570 -0.617 0.000 2.236 111 I HA -0.356 3.818 4.170 0.007 0.000 0.249 111 I C 1.795 177.565 176.117 -0.578 0.000 1.102 111 I CA 1.782 62.279 61.300 -1.339 0.000 1.365 111 I CB -0.349 37.067 38.000 -0.973 0.000 1.051 111 I HN 0.058 nan 8.210 nan 0.000 0.420 112 S N -0.505 115.034 115.700 -0.268 0.000 2.499 112 S HA 0.022 4.496 4.470 0.007 0.000 0.225 112 S C 1.545 176.126 174.600 -0.031 0.000 1.050 112 S CA -0.121 58.005 58.200 -0.123 0.000 0.928 112 S CB -0.178 62.961 63.200 -0.102 0.000 0.803 112 S HN 0.437 nan 8.310 nan 0.000 0.506 113 F N 2.192 122.045 119.950 -0.161 0.000 2.134 113 F HA 0.133 4.665 4.527 0.007 0.000 0.299 113 F C -0.097 175.681 175.800 -0.037 0.000 1.097 113 F CA 0.753 58.671 58.000 -0.137 0.000 1.264 113 F CB -0.050 38.837 39.000 -0.188 0.000 1.001 113 F HN 0.028 nan 8.300 nan 0.000 0.479 114 F N 2.750 122.814 119.950 0.191 0.000 2.390 114 F HA 0.290 4.820 4.527 0.006 0.000 0.361 114 F C -1.200 174.576 175.800 -0.040 0.000 1.124 114 F CA -3.507 54.534 58.000 0.068 0.000 1.149 114 F CB -0.108 39.001 39.000 0.182 0.000 1.160 114 F HN -0.123 nan 8.300 nan 0.000 0.501 115 P HA -0.184 nan 4.420 nan 0.000 0.221 115 P C 0.263 177.295 177.300 -0.447 0.000 1.145 115 P CA 1.703 64.644 63.100 -0.265 0.000 0.795 115 P CB 0.052 31.509 31.700 -0.405 0.000 0.775 116 H N -2.939 116.072 119.070 -0.098 0.000 2.469 116 H HA 0.232 4.792 4.556 0.007 0.000 0.286 116 H C 1.221 176.479 175.328 -0.117 0.000 1.106 116 H CA -0.594 55.317 56.048 -0.228 0.000 1.055 116 H CB -0.730 28.592 29.762 -0.733 0.000 1.618 116 H HN -0.037 nan 8.280 nan 0.000 0.559 117 F N 1.286 121.201 119.950 -0.057 0.000 2.024 117 F HA -0.360 4.170 4.527 0.006 0.000 0.296 117 F C 1.946 177.639 175.800 -0.177 0.000 1.137 117 F CA 2.154 60.093 58.000 -0.101 0.000 1.200 117 F CB -0.190 38.721 39.000 -0.148 0.000 0.954 117 F HN 0.308 nan 8.300 nan 0.000 0.497 118 H N -1.002 118.219 119.070 0.252 0.000 2.387 118 H HA -0.169 4.391 4.556 0.007 0.000 0.299 118 H C 2.173 177.463 175.328 -0.062 0.000 1.099 118 H CA 1.599 57.705 56.048 0.098 0.000 1.315 118 H CB -0.280 29.595 29.762 0.187 0.000 1.380 118 H HN 0.496 nan 8.280 nan 0.000 0.513 119 E N 0.408 120.644 120.200 0.060 0.000 2.077 119 E HA -0.147 4.208 4.350 0.007 0.000 0.193 119 E C 2.049 178.583 176.600 -0.110 0.000 0.989 119 E CA 1.162 57.562 56.400 0.001 0.000 0.800 119 E CB 0.118 29.849 29.700 0.052 0.000 0.746 119 E HN 0.223 nan 8.360 nan 0.000 0.452 120 V N 0.987 120.775 119.914 -0.210 0.000 2.307 120 V HA -0.218 3.906 4.120 0.007 0.000 0.245 120 V C 2.208 177.899 176.094 -0.672 0.000 1.045 120 V CA 1.973 64.038 62.300 -0.391 0.000 1.024 120 V CB -0.360 31.123 31.823 -0.567 0.000 0.651 120 V HN 0.197 nan 8.190 nan 0.000 0.449 121 K N 0.253 120.264 120.400 -0.648 0.000 2.211 121 K HA -0.082 4.243 4.320 0.007 0.000 0.203 121 K C 1.613 178.171 176.600 -0.070 0.000 1.050 121 K CA 1.059 57.095 56.287 -0.420 0.000 0.945 121 K CB -0.138 32.121 32.500 -0.401 0.000 0.732 121 K HN 0.406 nan 8.250 nan 0.000 0.451 122 N N 0.910 119.565 118.700 -0.075 0.000 2.398 122 N HA -0.073 4.671 4.740 0.007 0.000 0.188 122 N C -0.008 175.476 175.510 -0.043 0.000 1.122 122 N CA 0.163 53.209 53.050 -0.006 0.000 0.866 122 N CB -0.039 38.455 38.487 0.012 0.000 0.970 122 N HN 0.169 nan 8.380 nan 0.000 0.462 123 N N 2.006 120.637 118.700 -0.115 0.000 2.468 123 N HA -0.015 4.729 4.740 0.007 0.000 0.265 123 N C 0.830 176.290 175.510 -0.084 0.000 1.199 123 N CA 0.265 53.176 53.050 -0.231 0.000 0.928 123 N CB 0.835 38.956 38.487 -0.610 0.000 1.059 123 N HN 0.068 nan 8.380 nan 0.000 0.467 124 K N 2.320 122.665 120.400 -0.091 0.000 2.152 124 K HA -0.090 4.234 4.320 0.007 0.000 0.206 124 K C 0.536 177.150 176.600 0.023 0.000 1.048 124 K CA 1.070 57.353 56.287 -0.006 0.000 0.933 124 K CB 0.142 32.640 32.500 -0.004 0.000 0.721 124 K HN 0.521 nan 8.250 nan 0.000 0.447 125 N N 0.083 118.747 118.700 -0.060 0.000 2.313 125 N HA 0.005 4.750 4.740 0.007 0.000 0.207 125 N C -0.815 174.600 175.510 -0.158 0.000 1.141 125 N CA 0.134 53.129 53.050 -0.091 0.000 0.830 125 N CB 0.206 38.719 38.487 0.045 0.000 1.008 125 N HN 0.057 nan 8.380 nan 0.000 0.481 126 F N 1.135 121.047 119.950 -0.064 0.000 2.411 126 F HA 0.301 4.833 4.527 0.007 0.000 0.352 126 F C -0.335 175.511 175.800 0.078 0.000 1.123 126 F CA -0.430 57.628 58.000 0.095 0.000 1.044 126 F CB 1.162 40.287 39.000 0.210 0.000 1.135 126 F HN -0.297 nan 8.300 nan 0.000 0.461 127 T N 5.407 119.749 114.554 -0.353 0.000 2.788 127 T HA 0.131 4.485 4.350 0.007 0.000 0.296 127 T C -1.089 173.420 174.700 -0.318 0.000 1.009 127 T CA -0.284 61.728 62.100 -0.147 0.000 0.949 127 T CB 0.017 68.996 68.868 0.184 0.000 0.946 127 T HN 0.479 nan 8.240 nan 0.000 0.453 128 H N 2.891 121.771 119.070 -0.316 0.000 2.652 128 H HA 0.686 5.247 4.556 0.009 0.000 0.298 128 H C -0.684 174.649 175.328 0.009 0.000 1.076 128 H CA -0.946 55.023 56.048 -0.132 0.000 1.360 128 H CB 0.397 30.183 29.762 0.041 0.000 1.421 128 H HN 0.729 nan 8.280 nan 0.000 0.464 129 A N 4.735 127.851 122.820 0.493 0.000 2.356 129 A HA 0.411 4.735 4.320 0.007 0.000 0.323 129 A C 0.813 178.591 177.584 0.322 0.000 1.119 129 A CA -0.808 51.399 52.037 0.283 0.000 0.790 129 A CB 1.246 20.325 19.000 0.130 0.000 1.273 129 A HN 0.679 nan 8.150 nan 0.000 0.452 130 K N -0.163 120.346 120.400 0.182 0.000 2.103 130 K HA 0.057 4.381 4.320 0.007 0.000 0.204 130 K C 0.409 177.066 176.600 0.095 0.000 1.052 130 K CA 1.588 57.972 56.287 0.162 0.000 0.945 130 K CB 0.018 32.575 32.500 0.096 0.000 0.722 130 K HN 0.769 nan 8.250 nan 0.000 0.443 131 Q N -1.782 118.056 119.800 0.064 0.000 2.534 131 Q HA 0.244 4.589 4.340 0.007 0.000 0.290 131 Q C 0.007 176.019 176.000 0.021 0.000 0.991 131 Q CA -0.593 55.225 55.803 0.025 0.000 0.783 131 Q CB 1.360 30.110 28.738 0.020 0.000 1.470 131 Q HN -0.195 nan 8.270 nan 0.000 0.406 132 L N 0.891 122.116 121.223 0.002 0.000 2.127 132 L HA -0.191 4.153 4.340 0.007 0.000 0.211 132 L C 1.876 178.761 176.870 0.026 0.000 1.089 132 L CA 1.422 56.269 54.840 0.010 0.000 0.757 132 L CB -0.701 41.356 42.059 -0.002 0.000 0.899 132 L HN 0.625 nan 8.230 nan 0.000 0.434 133 L N -2.469 118.766 121.223 0.020 0.000 2.201 133 L HA -0.076 4.268 4.340 0.007 0.000 0.212 133 L C 1.532 178.418 176.870 0.025 0.000 1.105 133 L CA 1.484 56.336 54.840 0.021 0.000 0.775 133 L CB -1.614 40.453 42.059 0.015 0.000 0.913 133 L HN 0.259 nan 8.230 nan 0.000 0.440 134 D N 0.348 120.767 120.400 0.032 0.000 2.363 134 D HA 0.079 4.723 4.640 0.007 0.000 0.220 134 D C 0.870 177.194 176.300 0.040 0.000 0.994 134 D CA 0.281 54.302 54.000 0.035 0.000 0.890 134 D CB 0.445 41.270 40.800 0.041 0.000 0.906 134 D HN 0.180 nan 8.370 nan 0.000 0.530 135 L N 1.291 122.541 121.223 0.046 0.000 2.456 135 L HA 0.135 4.479 4.340 0.007 0.000 0.257 135 L C 0.627 177.516 176.870 0.032 0.000 1.162 135 L CA -0.199 54.673 54.840 0.054 0.000 0.808 135 L CB 0.656 42.767 42.059 0.087 0.000 1.136 135 L HN -0.190 nan 8.230 nan 0.000 0.466 136 D N 0.734 121.143 120.400 0.015 0.000 2.362 136 D HA 0.207 4.851 4.640 0.007 0.000 0.242 136 D C -0.090 176.196 176.300 -0.024 0.000 1.132 136 D CA -0.112 53.879 54.000 -0.015 0.000 0.907 136 D CB 0.905 41.677 40.800 -0.047 0.000 1.195 136 D HN 0.100 nan 8.370 nan 0.000 0.429 137 I N 1.875 122.426 120.570 -0.032 0.000 2.496 137 I HA 0.127 4.301 4.170 0.007 0.000 0.285 137 I C 0.382 176.447 176.117 -0.087 0.000 1.080 137 I CA 0.424 61.701 61.300 -0.038 0.000 1.404 137 I CB 0.153 38.136 38.000 -0.028 0.000 1.403 137 I HN 0.380 nan 8.210 nan 0.000 0.539 138 K N 4.792 125.117 120.400 -0.125 0.000 2.809 138 K HA 0.566 4.891 4.320 0.007 0.000 0.293 138 K C -1.616 174.814 176.600 -0.283 0.000 1.061 138 K CA -1.167 54.993 56.287 -0.212 0.000 0.837 138 K CB 0.595 32.920 32.500 -0.291 0.000 1.524 138 K HN -0.018 nan 8.250 nan 0.000 0.370 139 K N 0.498 120.725 120.400 -0.287 0.000 2.123 139 K HA 0.497 4.821 4.320 0.007 0.000 0.248 139 K C -0.882 175.494 176.600 -0.374 0.000 0.969 139 K CA -0.592 55.570 56.287 -0.208 0.000 0.882 139 K CB 0.683 33.142 32.500 -0.069 0.000 1.080 139 K HN 0.613 nan 8.250 nan 0.000 0.441 140 Y N -0.023 120.285 120.300 0.013 0.000 2.468 140 Y HA 0.185 4.738 4.550 0.006 0.000 0.342 140 Y C 1.261 177.163 175.900 0.002 0.000 1.021 140 Y CA -0.548 57.557 58.100 0.008 0.000 1.079 140 Y CB 1.481 39.941 38.460 -0.001 0.000 1.226 140 Y HN 0.558 nan 8.280 nan 0.000 0.460 141 D N 0.957 121.444 120.400 0.146 0.000 2.194 141 D HA 0.008 4.652 4.640 0.007 0.000 0.204 141 D C -0.407 175.892 176.300 -0.000 0.000 0.964 141 D CA 1.321 55.358 54.000 0.061 0.000 0.846 141 D CB 0.605 41.428 40.800 0.038 0.000 0.962 141 D HN 0.230 nan 8.370 nan 0.000 0.490 142 L N 0.464 121.685 121.223 -0.003 0.000 2.513 142 L HA 0.404 4.748 4.340 0.007 0.000 0.261 142 L C -1.820 174.910 176.870 -0.234 0.000 0.945 142 L CA -0.484 54.237 54.840 -0.197 0.000 0.848 142 L CB 2.318 44.219 42.059 -0.263 0.000 1.334 142 L HN -0.247 nan 8.230 nan 0.000 0.407 143 I N 4.247 124.612 120.570 -0.341 0.000 2.509 143 I HA 0.468 4.642 4.170 0.007 0.000 0.293 143 I C -1.287 174.592 176.117 -0.396 0.000 1.020 143 I CA -0.424 60.730 61.300 -0.245 0.000 1.088 143 I CB 1.892 39.871 38.000 -0.035 0.000 1.267 143 I HN 0.433 nan 8.210 nan 0.000 0.430 144 F N 4.663 124.557 119.950 -0.093 0.000 2.493 144 F HA 0.401 4.932 4.527 0.007 0.000 0.329 144 F C -0.066 175.651 175.800 -0.138 0.000 1.126 144 F CA -0.654 57.254 58.000 -0.153 0.000 0.937 144 F CB 1.631 40.541 39.000 -0.151 0.000 1.146 144 F HN 0.318 nan 8.300 nan 0.000 0.442 145 C N 6.200 125.493 119.300 -0.011 0.000 2.281 145 C HA 0.496 4.960 4.460 0.007 0.000 0.323 145 C C 0.994 175.965 174.990 -0.033 0.000 1.270 145 C CA -0.654 58.353 59.018 -0.018 0.000 1.559 145 C CB -0.616 27.125 27.740 0.002 0.000 2.239 145 C HN 0.913 nan 8.230 nan 0.000 0.488 146 L N 4.074 125.273 121.223 -0.040 0.000 2.627 146 L HA 0.237 4.581 4.340 0.007 0.000 0.232 146 L C 0.693 177.557 176.870 -0.010 0.000 1.150 146 L CA 0.505 55.333 54.840 -0.019 0.000 0.917 146 L CB -0.658 41.375 42.059 -0.043 0.000 1.104 146 L HN 0.715 nan 8.230 nan 0.000 0.445 147 Q N -0.160 119.626 119.800 -0.024 0.000 2.416 147 Q HA 0.241 4.585 4.340 0.007 0.000 0.281 147 Q C -0.813 175.171 176.000 -0.028 0.000 1.067 147 Q CA -0.617 55.176 55.803 -0.018 0.000 0.809 147 Q CB 2.432 31.164 28.738 -0.010 0.000 1.418 147 Q HN 0.030 nan 8.270 nan 0.000 0.411 148 E N 3.312 123.492 120.200 -0.033 0.000 2.351 148 E HA 0.114 4.468 4.350 0.007 0.000 0.266 148 E C -2.080 174.519 176.600 -0.001 0.000 1.031 148 E CA -1.283 55.095 56.400 -0.037 0.000 0.911 148 E CB 0.612 30.284 29.700 -0.046 0.000 0.986 148 E HN 0.266 nan 8.360 nan 0.000 0.446 149 P HA 0.143 nan 4.420 nan 0.000 0.286 149 P C -1.136 176.197 177.300 0.055 0.000 1.261 149 P CA -0.647 62.492 63.100 0.065 0.000 0.821 149 P CB 1.180 32.967 31.700 0.145 0.000 1.013 150 D N 0.940 121.374 120.400 0.058 0.000 2.423 150 D HA 0.054 4.698 4.640 0.007 0.000 0.255 150 D C 1.269 177.574 176.300 0.009 0.000 1.174 150 D CA -0.766 53.262 54.000 0.047 0.000 1.008 150 D CB 0.433 41.293 40.800 0.099 0.000 1.101 150 D HN 0.300 nan 8.370 nan 0.000 0.516 151 I N -0.319 120.198 120.570 -0.089 0.000 2.700 151 I HA -0.263 3.912 4.170 0.007 0.000 0.261 151 I C 1.282 177.228 176.117 -0.283 0.000 1.219 151 I CA 1.061 62.243 61.300 -0.196 0.000 1.463 151 I CB -0.055 37.785 38.000 -0.267 0.000 1.092 151 I HN 0.313 nan 8.210 nan 0.000 0.452 152 H N -0.040 119.030 119.070 -0.001 0.000 2.415 152 H HA -0.030 4.531 4.556 0.008 0.000 0.297 152 H C 2.152 177.470 175.328 -0.018 0.000 1.048 152 H CA 0.936 56.976 56.048 -0.013 0.000 1.365 152 H CB -0.116 29.639 29.762 -0.011 0.000 1.421 152 H HN 0.343 nan 8.280 nan 0.000 0.533 153 R N 0.829 121.387 120.500 0.097 0.000 2.075 153 R HA -0.040 4.304 4.340 0.007 0.000 0.232 153 R C 2.346 178.650 176.300 0.006 0.000 1.126 153 R CA 0.712 56.843 56.100 0.053 0.000 0.963 153 R CB -0.127 30.212 30.300 0.065 0.000 0.858 153 R HN 0.141 nan 8.270 nan 0.000 0.435 154 I N 1.185 121.764 120.570 0.014 0.000 2.118 154 I HA -0.363 3.812 4.170 0.007 0.000 0.241 154 I C 2.410 178.441 176.117 -0.143 0.000 1.070 154 I CA 1.930 63.209 61.300 -0.035 0.000 1.327 154 I CB -0.600 37.433 38.000 0.056 0.000 1.034 154 I HN 0.416 nan 8.210 nan 0.000 0.405 155 D N 1.015 121.348 120.400 -0.111 0.000 2.116 155 D HA -0.206 4.439 4.640 0.007 0.000 0.193 155 D C 2.100 178.340 176.300 -0.100 0.000 0.998 155 D CA 1.990 55.918 54.000 -0.119 0.000 0.836 155 D CB -0.174 40.580 40.800 -0.078 0.000 0.951 155 D HN 0.399 nan 8.370 nan 0.000 0.449 156 G N 1.170 109.931 108.800 -0.065 0.000 2.433 156 G HA2 -0.176 3.788 3.960 0.007 0.000 0.216 156 G HA3 -0.176 3.788 3.960 0.007 0.000 0.216 156 G C 1.831 176.682 174.900 -0.082 0.000 1.186 156 G CA 0.434 45.502 45.100 -0.053 0.000 0.779 156 G HN 0.261 nan 8.290 nan 0.000 0.543 157 L N 1.140 122.279 121.223 -0.139 0.000 2.093 157 L HA -0.021 4.323 4.340 0.007 0.000 0.208 157 L C 2.667 179.410 176.870 -0.211 0.000 1.085 157 L CA 1.785 56.508 54.840 -0.195 0.000 0.755 157 L CB -1.117 40.755 42.059 -0.313 0.000 0.904 157 L HN 0.383 nan 8.230 nan 0.000 0.435 158 K N 1.372 121.616 120.400 -0.261 0.000 2.107 158 K HA -0.240 4.084 4.320 0.007 0.000 0.211 158 K C 1.970 178.591 176.600 0.035 0.000 1.049 158 K CA 2.121 58.322 56.287 -0.143 0.000 0.927 158 K CB -0.105 32.238 32.500 -0.262 0.000 0.714 158 K HN 0.409 nan 8.250 nan 0.000 0.452 159 R N -0.075 120.415 120.500 -0.016 0.000 2.307 159 R HA -0.004 4.341 4.340 0.007 0.000 0.199 159 R C 1.310 177.636 176.300 0.044 0.000 1.000 159 R CA 0.791 56.897 56.100 0.009 0.000 1.023 159 R CB -0.233 30.051 30.300 -0.027 0.000 0.908 159 R HN 0.295 nan 8.270 nan 0.000 0.473 160 M N 1.227 120.869 119.600 0.071 0.000 2.493 160 M HA 0.268 4.752 4.480 0.007 0.000 0.244 160 M C -0.225 176.201 176.300 0.210 0.000 1.182 160 M CA 0.135 55.521 55.300 0.144 0.000 0.981 160 M CB 0.426 33.149 32.600 0.205 0.000 1.551 160 M HN 0.030 nan 8.290 nan 0.000 0.476 161 L N 0.913 122.252 121.223 0.192 0.000 2.322 161 L HA 0.401 4.745 4.340 0.007 0.000 0.279 161 L C 0.237 177.260 176.870 0.255 0.000 1.036 161 L CA -0.673 54.322 54.840 0.258 0.000 0.807 161 L CB 1.575 43.855 42.059 0.369 0.000 1.226 161 L HN 0.142 nan 8.230 nan 0.000 0.433 162 K N 1.510 122.032 120.400 0.203 0.000 2.219 162 K HA 0.027 4.351 4.320 0.007 0.000 0.258 162 K C 0.498 177.245 176.600 0.246 0.000 1.008 162 K CA -0.474 55.900 56.287 0.145 0.000 0.928 162 K CB 0.866 33.422 32.500 0.093 0.000 0.983 162 K HN 0.413 nan 8.250 nan 0.000 0.484 163 E N 1.311 121.589 120.200 0.130 0.000 2.219 163 E HA -0.191 4.163 4.350 0.007 0.000 0.198 163 E C 0.590 177.374 176.600 0.307 0.000 0.998 163 E CA 1.458 57.933 56.400 0.125 0.000 0.818 163 E CB -0.079 29.623 29.700 0.004 0.000 0.741 163 E HN 0.552 nan 8.360 nan 0.000 0.477 164 D N -1.558 118.973 120.400 0.219 0.000 2.462 164 D HA 0.131 4.775 4.640 0.007 0.000 0.221 164 D C 0.803 177.176 176.300 0.122 0.000 1.173 164 D CA -0.117 53.988 54.000 0.175 0.000 0.831 164 D CB -0.437 40.425 40.800 0.103 0.000 1.001 164 D HN 0.028 nan 8.370 nan 0.000 0.499 165 G N -0.174 108.714 108.800 0.147 0.000 2.616 165 G HA2 0.457 4.421 3.960 0.007 0.000 0.268 165 G HA3 0.457 4.421 3.960 0.007 0.000 0.268 165 G C -0.557 174.247 174.900 -0.159 0.000 1.213 165 G CA -0.391 44.717 45.100 0.013 0.000 0.926 165 G HN 0.100 nan 8.290 nan 0.000 0.523 166 V N 0.261 120.023 119.914 -0.254 0.000 2.588 166 V HA 0.444 4.568 4.120 0.007 0.000 0.304 166 V C -1.296 174.513 176.094 -0.475 0.000 1.042 166 V CA -0.643 61.376 62.300 -0.468 0.000 0.877 166 V CB 1.742 33.226 31.823 -0.566 0.000 0.996 166 V HN 0.613 nan 8.190 nan 0.000 0.425 167 F N 6.345 125.832 119.950 -0.773 0.000 2.375 167 F HA 0.686 5.217 4.527 0.007 0.000 0.361 167 F C -0.443 174.992 175.800 -0.610 0.000 1.117 167 F CA -1.183 56.419 58.000 -0.663 0.000 1.037 167 F CB 0.827 39.420 39.000 -0.680 0.000 1.192 167 F HN 0.317 nan 8.300 nan 0.000 0.452 168 I N 5.723 125.783 120.570 -0.850 0.000 2.378 168 I HA 0.487 4.661 4.170 0.007 0.000 0.291 168 I C -0.419 175.326 176.117 -0.621 0.000 0.992 168 I CA -0.396 60.544 61.300 -0.600 0.000 1.154 168 I CB 1.700 39.529 38.000 -0.286 0.000 1.315 168 I HN 0.652 nan 8.210 nan 0.000 0.448 169 S N 4.922 120.322 115.700 -0.501 0.000 2.651 169 S HA 0.752 5.226 4.470 0.007 0.000 0.279 169 S C -0.545 173.959 174.600 -0.160 0.000 1.148 169 S CA -0.894 57.075 58.200 -0.385 0.000 0.837 169 S CB 1.817 64.661 63.200 -0.593 0.000 1.138 169 S HN 0.461 nan 8.310 nan 0.000 0.478 170 V N -1.209 118.635 119.914 -0.118 0.000 2.863 170 V HA 1.005 5.129 4.120 0.007 0.000 0.307 170 V C 0.230 176.186 176.094 -0.229 0.000 1.061 170 V CA -0.015 62.177 62.300 -0.180 0.000 1.024 170 V CB 0.368 32.111 31.823 -0.134 0.000 1.049 170 V HN 1.730 nan 8.190 nan 0.000 0.471 171 A N 2.318 124.945 122.820 -0.323 0.000 2.515 171 A HA 0.826 5.150 4.320 0.007 0.000 0.299 171 A C -0.821 176.614 177.584 -0.248 0.000 1.179 171 A CA -1.056 50.838 52.037 -0.240 0.000 0.656 171 A CB 1.064 19.924 19.000 -0.232 0.000 1.306 171 A HN 0.831 nan 8.150 nan 0.000 0.459 172 K N 0.450 120.754 120.400 -0.159 0.000 2.126 172 K HA 0.441 4.765 4.320 0.007 0.000 0.257 172 K C -0.159 176.392 176.600 -0.081 0.000 1.007 172 K CA -0.081 56.146 56.287 -0.099 0.000 0.928 172 K CB 0.299 32.770 32.500 -0.047 0.000 1.013 172 K HN 0.749 nan 8.250 nan 0.000 0.473 173 H N 3.197 122.204 119.070 -0.104 0.000 2.886 173 H HA 0.033 4.593 4.556 0.007 0.000 0.329 173 H C -1.584 173.755 175.328 0.018 0.000 1.044 173 H CA -1.126 54.886 56.048 -0.060 0.000 1.456 173 H CB 1.027 30.766 29.762 -0.038 0.000 1.464 173 H HN 0.392 nan 8.280 nan 0.000 0.573 174 P HA -0.146 nan 4.420 nan 0.000 0.233 174 P C 1.338 178.761 177.300 0.206 0.000 1.167 174 P CA 0.540 63.721 63.100 0.135 0.000 0.770 174 P CB 0.473 32.292 31.700 0.198 0.000 0.837 175 L N -0.762 120.645 121.223 0.306 0.000 2.084 175 L HA 0.013 4.357 4.340 0.007 0.000 0.202 175 L C 1.980 179.011 176.870 0.270 0.000 1.074 175 L CA 1.388 56.414 54.840 0.311 0.000 0.757 175 L CB -1.107 41.191 42.059 0.399 0.000 0.918 175 L HN -0.052 nan 8.230 nan 0.000 0.444 176 L N -0.209 121.174 121.223 0.266 0.000 2.375 176 L HA 0.114 4.458 4.340 0.007 0.000 0.215 176 L C 1.015 177.940 176.870 0.091 0.000 1.108 176 L CA 0.893 55.817 54.840 0.139 0.000 0.830 176 L CB -0.000 42.094 42.059 0.060 0.000 0.959 176 L HN 0.209 nan 8.230 nan 0.000 0.457 177 E N -1.888 118.371 120.200 0.097 0.000 3.858 177 E HA 0.079 4.434 4.350 0.007 0.000 0.208 177 E C 0.883 177.471 176.600 -0.019 0.000 1.041 177 E CA 0.025 56.415 56.400 -0.018 0.000 1.368 177 E CB 0.163 29.865 29.700 0.002 0.000 1.176 177 E HN 0.547 nan 8.360 nan 0.000 0.448 178 H N -1.592 117.561 119.070 0.140 0.000 2.390 178 H HA -0.129 4.432 4.556 0.007 0.000 0.298 178 H C 1.621 177.097 175.328 0.246 0.000 1.106 178 H CA 1.604 57.794 56.048 0.236 0.000 1.297 178 H CB -0.535 29.297 29.762 0.117 0.000 1.375 178 H HN -0.002 nan 8.280 nan 0.000 0.509 179 V N 0.270 120.048 119.914 -0.227 0.000 2.295 179 V HA -0.289 3.836 4.120 0.007 0.000 0.246 179 V C 2.736 178.838 176.094 0.012 0.000 1.049 179 V CA 1.950 64.237 62.300 -0.021 0.000 1.024 179 V CB -0.876 30.876 31.823 -0.119 0.000 0.648 179 V HN 0.566 nan 8.190 nan 0.000 0.447 180 S N -0.573 115.106 115.700 -0.035 0.000 2.356 180 S HA -0.266 4.208 4.470 0.007 0.000 0.223 180 S C 1.998 176.576 174.600 -0.037 0.000 1.032 180 S CA 2.334 60.516 58.200 -0.030 0.000 1.005 180 S CB -0.342 62.834 63.200 -0.041 0.000 0.867 180 S HN 0.526 nan 8.310 nan 0.000 0.449 181 M N 1.783 121.368 119.600 -0.025 0.000 2.080 181 M HA -0.135 4.350 4.480 0.007 0.000 0.260 181 M C 1.955 178.114 176.300 -0.235 0.000 1.068 181 M CA 2.147 57.370 55.300 -0.128 0.000 1.109 181 M CB -0.905 31.649 32.600 -0.078 0.000 1.342 181 M HN 0.324 nan 8.290 nan 0.000 0.405 182 Q N 0.222 119.959 119.800 -0.105 0.000 2.045 182 Q HA -0.267 4.077 4.340 0.007 0.000 0.206 182 Q C 1.911 177.871 176.000 -0.067 0.000 0.991 182 Q CA 2.685 58.442 55.803 -0.076 0.000 0.851 182 Q CB -0.639 28.214 28.738 0.192 0.000 0.911 182 Q HN 0.760 nan 8.270 nan 0.000 0.418 183 N N -0.910 117.774 118.700 -0.027 0.000 2.166 183 N HA -0.113 4.632 4.740 0.007 0.000 0.186 183 N C 1.424 176.909 175.510 -0.041 0.000 1.019 183 N CA 1.501 54.538 53.050 -0.020 0.000 0.856 183 N CB -0.388 38.094 38.487 -0.009 0.000 0.993 183 N HN 0.394 nan 8.380 nan 0.000 0.426 184 A N 0.191 122.969 122.820 -0.071 0.000 1.972 184 A HA -0.055 4.269 4.320 0.007 0.000 0.219 184 A C 1.983 179.525 177.584 -0.070 0.000 1.169 184 A CA 0.828 52.822 52.037 -0.072 0.000 0.635 184 A CB -0.493 18.443 19.000 -0.107 0.000 0.810 184 A HN 0.311 nan 8.150 nan 0.000 0.446 185 L N 0.227 121.377 121.223 -0.120 0.000 2.095 185 L HA -0.139 4.206 4.340 0.007 0.000 0.204 185 L C 2.597 179.452 176.870 -0.024 0.000 1.080 185 L CA 2.357 57.137 54.840 -0.101 0.000 0.759 185 L CB -1.122 40.812 42.059 -0.210 0.000 0.914 185 L HN 0.699 nan 8.230 nan 0.000 0.439 186 K N -0.515 119.872 120.400 -0.022 0.000 2.148 186 K HA -0.147 4.177 4.320 0.007 0.000 0.204 186 K C 1.532 178.141 176.600 0.016 0.000 1.050 186 K CA 1.666 57.958 56.287 0.008 0.000 0.942 186 K CB -0.427 32.079 32.500 0.009 0.000 0.724 186 K HN 0.367 nan 8.250 nan 0.000 0.446 187 N N 0.070 118.777 118.700 0.010 0.000 2.244 187 N HA -0.048 4.697 4.740 0.007 0.000 0.183 187 N C 1.794 177.341 175.510 0.062 0.000 1.016 187 N CA 1.013 54.070 53.050 0.012 0.000 0.866 187 N CB -0.023 38.466 38.487 0.003 0.000 0.980 187 N HN 0.178 nan 8.380 nan 0.000 0.430 188 M N 0.171 119.840 119.600 0.114 0.000 2.193 188 M HA 0.030 4.514 4.480 0.007 0.000 0.265 188 M C 2.403 178.852 176.300 0.247 0.000 1.071 188 M CA 0.888 56.346 55.300 0.264 0.000 1.140 188 M CB -1.338 31.402 32.600 0.234 0.000 1.369 188 M HN 0.135 nan 8.290 nan 0.000 0.423 189 G N 0.019 108.903 108.800 0.140 0.000 2.479 189 G HA2 -0.143 3.821 3.960 0.007 0.000 0.220 189 G HA3 -0.143 3.821 3.960 0.007 0.000 0.220 189 G C 1.521 176.470 174.900 0.081 0.000 1.115 189 G CA 1.113 46.284 45.100 0.118 0.000 0.757 189 G HN 0.558 nan 8.290 nan 0.000 0.560 190 G N 0.336 109.163 108.800 0.044 0.000 2.418 190 G HA2 -0.082 3.882 3.960 0.007 0.000 0.217 190 G HA3 -0.082 3.882 3.960 0.007 0.000 0.217 190 G C 1.669 176.540 174.900 -0.048 0.000 1.158 190 G CA 2.029 47.125 45.100 -0.007 0.000 0.771 190 G HN 0.976 nan 8.290 nan 0.000 0.545 191 V N -4.101 115.739 119.914 -0.123 0.000 3.477 191 V HA 0.572 4.696 4.120 0.007 0.000 0.297 191 V C -0.080 175.835 176.094 -0.298 0.000 1.433 191 V CA -0.701 61.440 62.300 -0.264 0.000 1.052 191 V CB -0.348 31.208 31.823 -0.445 0.000 0.895 191 V HN -0.028 nan 8.190 nan 0.000 0.438 192 F N 0.373 120.383 119.950 0.101 0.000 2.508 192 F HA 0.678 5.209 4.527 0.007 0.000 0.325 192 F C 1.506 177.372 175.800 0.109 0.000 1.090 192 F CA -0.452 57.615 58.000 0.113 0.000 0.945 192 F CB 2.203 41.214 39.000 0.018 0.000 1.156 192 F HN -0.209 nan 8.300 nan 0.000 0.463 193 S N 0.477 116.392 115.700 0.358 0.000 2.461 193 S HA 0.104 4.578 4.470 0.007 0.000 0.228 193 S C 0.350 175.066 174.600 0.193 0.000 1.005 193 S CA 0.351 58.691 58.200 0.233 0.000 0.942 193 S CB 0.114 63.449 63.200 0.224 0.000 0.776 193 S HN 0.252 nan 8.310 nan 0.000 0.514 194 V N 1.103 121.130 119.914 0.189 0.000 2.604 194 V HA 0.817 4.941 4.120 0.007 0.000 0.305 194 V C -0.668 175.481 176.094 0.091 0.000 1.043 194 V CA -0.653 61.722 62.300 0.124 0.000 0.888 194 V CB 1.431 33.318 31.823 0.105 0.000 0.995 194 V HN 0.185 nan 8.190 nan 0.000 0.429 195 A N 6.192 129.064 122.820 0.087 0.000 2.604 195 A HA 0.806 5.131 4.320 0.007 0.000 0.285 195 A C -1.023 176.612 177.584 0.085 0.000 1.095 195 A CA -0.404 51.678 52.037 0.075 0.000 0.842 195 A CB 0.890 19.946 19.000 0.093 0.000 1.385 195 A HN 0.734 nan 8.150 nan 0.000 0.404 196 M N 4.439 124.126 119.600 0.145 0.000 2.395 196 M HA 0.493 4.977 4.480 0.007 0.000 0.307 196 M C -2.732 173.755 176.300 0.312 0.000 1.091 196 M CA -1.826 53.601 55.300 0.211 0.000 0.919 196 M CB 3.277 35.979 32.600 0.170 0.000 1.662 196 M HN 0.429 nan 8.290 nan 0.000 0.440 197 P HA 0.532 nan 4.420 nan 0.000 0.284 197 P C -1.591 175.785 177.300 0.126 0.000 1.258 197 P CA -0.258 62.874 63.100 0.053 0.000 0.824 197 P CB 0.823 32.480 31.700 -0.073 0.000 1.038 198 F N 0.413 120.276 119.950 -0.145 0.000 2.693 198 F HA 0.669 5.201 4.527 0.007 0.000 0.309 198 F C -1.323 174.409 175.800 -0.113 0.000 1.129 198 F CA -1.337 56.444 58.000 -0.365 0.000 0.948 198 F CB 0.674 38.996 39.000 -1.129 0.000 1.315 198 F HN 0.312 nan 8.300 nan 0.000 0.447 199 V N -0.742 119.258 119.914 0.144 0.000 3.181 199 V HA 0.995 5.119 4.120 0.007 0.000 0.314 199 V C -0.522 175.769 176.094 0.329 0.000 1.173 199 V CA -0.882 61.537 62.300 0.198 0.000 1.052 199 V CB 1.210 33.066 31.823 0.054 0.000 1.123 199 V HN 1.600 nan 8.190 nan 0.000 0.454 200 A N 1.479 124.496 122.820 0.327 0.000 2.341 200 A HA 0.796 5.120 4.320 0.007 0.000 0.326 200 A C -2.470 175.261 177.584 0.246 0.000 1.402 200 A CA -1.683 50.520 52.037 0.277 0.000 0.957 200 A CB -0.465 18.664 19.000 0.215 0.000 1.151 200 A HN 0.766 nan 8.150 nan 0.000 0.533 201 P HA 0.051 nan 4.420 nan 0.000 0.263 201 P C 0.655 178.096 177.300 0.236 0.000 1.175 201 P CA 0.288 63.508 63.100 0.199 0.000 0.761 201 P CB 0.346 32.127 31.700 0.134 0.000 0.794 202 L N 0.127 121.442 121.223 0.153 0.000 5.081 202 L HA -0.236 4.108 4.340 0.007 0.000 0.423 202 L C 0.519 177.431 176.870 0.071 0.000 1.019 202 L CA 1.415 56.328 54.840 0.122 0.000 1.223 202 L CB -1.493 40.665 42.059 0.164 0.000 1.940 202 L HN 0.633 nan 8.230 nan 0.000 0.675 203 R N 1.384 121.925 120.500 0.069 0.000 3.235 203 R HA 0.278 4.622 4.340 0.007 0.000 0.232 203 R C 1.571 177.866 176.300 -0.008 0.000 1.475 203 R CA -0.033 56.061 56.100 -0.010 0.000 1.405 203 R CB -0.069 30.231 30.300 -0.000 0.000 1.266 203 R HN 0.560 nan 8.270 nan 0.000 0.650 204 I N -1.546 119.002 120.570 -0.037 0.000 3.111 204 I HA -0.051 4.123 4.170 0.007 0.000 0.272 204 I C 0.940 177.014 176.117 -0.072 0.000 1.268 204 I CA 0.751 62.026 61.300 -0.041 0.000 1.467 204 I CB 0.077 38.058 38.000 -0.031 0.000 1.087 204 I HN 0.238 nan 8.210 nan 0.000 0.467 205 L N 1.970 123.127 121.223 -0.110 0.000 2.645 205 L HA 0.200 4.544 4.340 0.007 0.000 0.235 205 L C 0.337 177.173 176.870 -0.057 0.000 1.150 205 L CA -0.123 54.648 54.840 -0.115 0.000 0.911 205 L CB -0.438 41.455 42.059 -0.277 0.000 1.077 205 L HN 0.434 nan 8.230 nan 0.000 0.438 206 S N -2.080 113.596 115.700 -0.040 0.000 2.547 206 S HA 0.218 4.693 4.470 0.007 0.000 0.281 206 S C -0.524 174.065 174.600 -0.019 0.000 1.118 206 S CA -0.832 57.371 58.200 0.005 0.000 0.947 206 S CB 1.544 64.768 63.200 0.039 0.000 1.053 206 S HN 0.208 nan 8.310 nan 0.000 0.482 207 N N 2.020 120.709 118.700 -0.019 0.000 3.322 207 N HA 0.216 4.960 4.740 0.007 0.000 0.290 207 N C -0.768 174.742 175.510 -0.001 0.000 1.297 207 N CA -0.159 52.870 53.050 -0.035 0.000 1.167 207 N CB 0.009 38.475 38.487 -0.034 0.000 1.434 207 N HN 0.606 nan 8.380 nan 0.000 0.526 208 K N 0.639 121.042 120.400 0.004 0.000 2.464 208 K HA 0.546 4.870 4.320 0.007 0.000 0.253 208 K C -0.990 175.402 176.600 -0.347 0.000 0.933 208 K CA -0.741 55.440 56.287 -0.178 0.000 0.801 208 K CB 1.979 34.358 32.500 -0.201 0.000 1.271 208 K HN 0.279 nan 8.250 nan 0.000 0.430 209 G N 1.548 109.994 108.800 -0.591 0.000 2.658 209 G HA2 0.685 4.649 3.960 0.007 0.000 0.292 209 G HA3 0.685 4.649 3.960 0.007 0.000 0.292 209 G C -1.869 172.383 174.900 -1.080 0.000 1.320 209 G CA -0.519 44.167 45.100 -0.689 0.000 0.933 209 G HN 0.445 nan 8.290 nan 0.000 0.476 210 Y N -1.220 118.704 120.300 -0.625 0.000 2.615 210 Y HA 0.665 5.219 4.550 0.007 0.000 0.341 210 Y C -0.411 174.994 175.900 -0.824 0.000 1.089 210 Y CA -1.316 56.295 58.100 -0.814 0.000 1.049 210 Y CB 2.234 39.946 38.460 -1.247 0.000 1.296 210 Y HN 0.245 nan 8.280 nan 0.000 0.470 211 I N 1.569 121.940 120.570 -0.331 0.000 2.545 211 I HA 0.188 4.362 4.170 0.007 0.000 0.292 211 I C -1.424 174.739 176.117 0.077 0.000 1.040 211 I CA -1.155 60.075 61.300 -0.116 0.000 1.068 211 I CB 1.818 39.735 38.000 -0.139 0.000 1.251 211 I HN 0.663 nan 8.210 nan 0.000 0.424 212 Y N 5.830 126.240 120.300 0.184 0.000 2.369 212 Y HA 0.724 5.279 4.550 0.008 0.000 0.337 212 Y C -0.296 175.551 175.900 -0.089 0.000 0.961 212 Y CA -0.670 57.506 58.100 0.127 0.000 1.186 212 Y CB 1.126 39.783 38.460 0.329 0.000 1.139 212 Y HN 0.645 nan 8.280 nan 0.000 0.494 213 A N 4.146 126.762 122.820 -0.340 0.000 2.413 213 A HA 0.910 5.234 4.320 0.007 0.000 0.307 213 A C -0.739 176.389 177.584 -0.761 0.000 1.087 213 A CA 0.096 51.839 52.037 -0.490 0.000 0.750 213 A CB 1.429 19.984 19.000 -0.741 0.000 1.296 213 A HN 1.028 nan 8.150 nan 0.000 0.423 214 S N -0.359 114.970 115.700 -0.618 0.000 2.683 214 S HA 0.585 5.059 4.470 0.007 0.000 0.269 214 S C -0.345 174.153 174.600 -0.169 0.000 1.165 214 S CA -0.360 57.515 58.200 -0.542 0.000 0.840 214 S CB -0.253 62.788 63.200 -0.264 0.000 1.169 214 S HN 0.631 nan 8.310 nan 0.000 0.490 215 F N 1.403 121.467 119.950 0.190 0.000 2.619 215 F HA 0.383 4.914 4.527 0.007 0.000 0.293 215 F C 1.825 177.702 175.800 0.129 0.000 1.119 215 F CA 0.537 58.651 58.000 0.189 0.000 1.445 215 F CB 0.266 39.350 39.000 0.141 0.000 1.119 215 F HN 0.812 nan 8.300 nan 0.000 0.573 216 K N -1.783 118.765 120.400 0.247 0.000 2.343 216 K HA 0.094 4.418 4.320 0.007 0.000 0.168 216 K C -0.198 176.499 176.600 0.160 0.000 1.857 216 K CA -0.075 56.325 56.287 0.188 0.000 1.014 216 K CB -0.494 32.108 32.500 0.170 0.000 1.735 216 K HN -0.187 nan 8.250 nan 0.000 0.527 217 T N 1.817 116.461 114.554 0.150 0.000 2.870 217 T HA 0.101 4.455 4.350 0.007 0.000 0.300 217 T C -1.038 173.780 174.700 0.197 0.000 0.989 217 T CA 0.125 62.321 62.100 0.160 0.000 1.139 217 T CB 0.494 69.449 68.868 0.145 0.000 0.920 217 T HN 0.256 nan 8.240 nan 0.000 0.537 218 H N 5.139 124.230 119.070 0.035 0.000 2.504 218 H HA 0.294 4.855 4.556 0.007 0.000 0.322 218 H C -1.520 173.645 175.328 -0.271 0.000 1.055 218 H CA -2.187 53.804 56.048 -0.095 0.000 1.231 218 H CB 1.530 31.234 29.762 -0.097 0.000 1.417 218 H HN 0.270 nan 8.280 nan 0.000 0.472 219 P HA -0.175 nan 4.420 nan 0.000 0.220 219 P C 0.631 177.655 177.300 -0.459 0.000 1.144 219 P CA 1.266 63.702 63.100 -1.108 0.000 0.800 219 P CB 0.726 31.228 31.700 -1.996 0.000 0.772 220 L N -1.534 119.532 121.223 -0.261 0.000 2.526 220 L HA 0.187 4.531 4.340 0.007 0.000 0.210 220 L C 2.487 179.392 176.870 0.057 0.000 1.048 220 L CA 0.374 55.199 54.840 -0.025 0.000 0.852 220 L CB -0.321 41.721 42.059 -0.028 0.000 1.128 220 L HN -0.224 nan 8.230 nan 0.000 0.482 221 K N 0.145 120.650 120.400 0.175 0.000 2.217 221 K HA -0.070 4.254 4.320 0.007 0.000 0.202 221 K C 0.589 177.193 176.600 0.008 0.000 1.051 221 K CA 0.873 57.155 56.287 -0.009 0.000 0.952 221 K CB 0.118 32.503 32.500 -0.191 0.000 0.736 221 K HN 0.167 nan 8.250 nan 0.000 0.453 222 D N 0.643 121.068 120.400 0.042 0.000 2.340 222 D HA 0.046 4.691 4.640 0.007 0.000 0.217 222 D C 0.104 176.401 176.300 -0.006 0.000 1.081 222 D CA 0.064 54.079 54.000 0.026 0.000 0.842 222 D CB 0.245 41.081 40.800 0.060 0.000 0.934 222 D HN 0.094 nan 8.370 nan 0.000 0.511 223 L N 1.158 122.355 121.223 -0.043 0.000 2.513 223 L HA 0.080 4.424 4.340 0.007 0.000 0.272 223 L C 0.167 176.994 176.870 -0.072 0.000 1.187 223 L CA 0.452 55.227 54.840 -0.109 0.000 0.895 223 L CB 0.374 42.318 42.059 -0.192 0.000 1.147 223 L HN -0.225 nan 8.230 nan 0.000 0.483 224 M N 4.192 123.759 119.600 -0.055 0.000 2.103 224 M HA 0.098 4.583 4.480 0.007 0.000 0.350 224 M C 1.348 177.633 176.300 -0.024 0.000 1.100 224 M CA -0.411 54.875 55.300 -0.024 0.000 1.042 224 M CB 1.286 33.889 32.600 0.005 0.000 1.368 224 M HN 0.692 nan 8.290 nan 0.000 0.404 225 T N 0.087 114.619 114.554 -0.036 0.000 2.778 225 T HA -0.072 4.283 4.350 0.007 0.000 0.269 225 T C -1.157 173.535 174.700 -0.013 0.000 1.050 225 T CA 1.111 63.190 62.100 -0.035 0.000 1.137 225 T CB -1.204 67.641 68.868 -0.039 0.000 0.860 225 T HN 0.343 nan 8.240 nan 0.000 0.468 226 P HA -0.018 nan 4.420 nan 0.000 0.215 226 P C 1.596 178.905 177.300 0.015 0.000 1.153 226 P CA 1.212 64.314 63.100 0.004 0.000 0.853 226 P CB -0.072 31.633 31.700 0.007 0.000 0.788 227 K N -0.782 119.638 120.400 0.033 0.000 2.148 227 K HA -0.061 4.263 4.320 0.007 0.000 0.204 227 K C 2.040 178.676 176.600 0.060 0.000 1.050 227 K CA 1.129 57.453 56.287 0.063 0.000 0.942 227 K CB -0.536 32.026 32.500 0.104 0.000 0.724 227 K HN 0.214 nan 8.250 nan 0.000 0.446 228 I N 1.146 121.754 120.570 0.062 0.000 2.252 228 I HA -0.228 3.947 4.170 0.007 0.000 0.245 228 I C 1.778 177.913 176.117 0.030 0.000 1.102 228 I CA 1.380 62.735 61.300 0.092 0.000 1.385 228 I CB -0.207 37.816 38.000 0.037 0.000 1.064 228 I HN 0.165 nan 8.210 nan 0.000 0.414 229 E N 0.936 121.136 120.200 0.001 0.000 2.358 229 E HA -0.061 4.293 4.350 0.007 0.000 0.195 229 E C 2.170 178.760 176.600 -0.017 0.000 1.010 229 E CA 0.769 57.161 56.400 -0.013 0.000 0.856 229 E CB -0.038 29.652 29.700 -0.017 0.000 0.795 229 E HN 0.472 nan 8.360 nan 0.000 0.504 230 A N 0.989 123.797 122.820 -0.019 0.000 2.066 230 A HA -0.036 4.289 4.320 0.007 0.000 0.218 230 A C 1.369 178.915 177.584 -0.064 0.000 1.157 230 A CA 0.404 52.420 52.037 -0.036 0.000 0.670 230 A CB -0.253 18.727 19.000 -0.033 0.000 0.804 230 A HN 0.134 nan 8.150 nan 0.000 0.453 231 L N 1.947 123.125 121.223 -0.075 0.000 2.391 231 L HA 0.060 4.404 4.340 0.007 0.000 0.249 231 L C 1.699 178.541 176.870 -0.047 0.000 1.308 231 L CA 0.208 54.981 54.840 -0.112 0.000 1.209 231 L CB -0.515 41.435 42.059 -0.182 0.000 1.401 231 L HN 0.479 nan 8.230 nan 0.000 0.416 232 T N -4.420 110.110 114.554 -0.039 0.000 2.995 232 T HA -0.117 4.237 4.350 0.007 0.000 0.269 232 T C 1.672 176.372 174.700 -0.001 0.000 1.091 232 T CA 1.024 63.115 62.100 -0.015 0.000 1.128 232 T CB -0.010 68.848 68.868 -0.017 0.000 0.891 232 T HN 0.553 nan 8.240 nan 0.000 0.492 233 S N 0.954 116.651 115.700 -0.005 0.000 2.556 233 S HA 0.311 4.785 4.470 0.007 0.000 0.216 233 S C 0.722 175.353 174.600 0.051 0.000 0.970 233 S CA -0.235 57.975 58.200 0.018 0.000 0.912 233 S CB -0.660 62.547 63.200 0.010 0.000 0.790 233 S HN 0.633 nan 8.310 nan 0.000 0.504 234 V N 0.017 119.973 119.914 0.070 0.000 2.881 234 V HA 0.500 4.625 4.120 0.007 0.000 0.303 234 V C 1.035 177.229 176.094 0.167 0.000 1.070 234 V CA -0.718 61.676 62.300 0.156 0.000 1.074 234 V CB 0.754 32.709 31.823 0.220 0.000 1.012 234 V HN 0.253 nan 8.190 nan 0.000 0.482 235 R N 1.327 121.969 120.500 0.236 0.000 2.365 235 R HA 0.184 4.528 4.340 0.007 0.000 0.223 235 R C 0.635 177.147 176.300 0.353 0.000 0.899 235 R CA 0.700 56.936 56.100 0.227 0.000 1.059 235 R CB 0.423 30.793 30.300 0.117 0.000 1.086 235 R HN 0.992 nan 8.270 nan 0.000 0.522 236 Y N -0.961 119.500 120.300 0.267 0.000 2.921 236 Y HA 0.140 4.694 4.550 0.007 0.000 0.246 236 Y C 0.018 176.035 175.900 0.195 0.000 1.030 236 Y CA -0.535 57.704 58.100 0.232 0.000 1.338 236 Y CB 0.214 38.820 38.460 0.243 0.000 1.493 236 Y HN -0.119 nan 8.280 nan 0.000 0.452 237 Y N 5.196 125.584 120.300 0.146 0.000 2.620 237 Y HA 0.207 4.761 4.550 0.008 0.000 0.330 237 Y C -0.119 175.769 175.900 -0.020 0.000 1.186 237 Y CA 0.754 58.872 58.100 0.030 0.000 1.467 237 Y CB -0.057 38.568 38.460 0.275 0.000 1.262 237 Y HN 0.495 nan 8.280 nan 0.000 0.550 238 N N 1.861 120.077 118.700 -0.806 0.000 3.179 238 N HA 0.116 4.860 4.740 0.007 0.000 0.250 238 N C 0.021 175.141 175.510 -0.649 0.000 1.507 238 N CA -0.837 51.869 53.050 -0.573 0.000 0.883 238 N CB 1.148 39.467 38.487 -0.279 0.000 1.435 238 N HN 0.635 nan 8.380 nan 0.000 0.532 239 E N 0.050 120.037 120.200 -0.356 0.000 2.051 239 E HA -0.217 4.138 4.350 0.007 0.000 0.192 239 E C 0.364 176.877 176.600 -0.145 0.000 0.991 239 E CA 1.855 58.116 56.400 -0.232 0.000 0.799 239 E CB -0.102 29.513 29.700 -0.141 0.000 0.748 239 E HN 0.485 nan 8.360 nan 0.000 0.449 240 D N 0.395 120.709 120.400 -0.143 0.000 2.149 240 D HA -0.169 4.476 4.640 0.007 0.000 0.198 240 D C 1.774 178.016 176.300 -0.096 0.000 0.990 240 D CA 0.767 54.711 54.000 -0.093 0.000 0.839 240 D CB -0.037 40.710 40.800 -0.089 0.000 0.948 240 D HN 0.266 nan 8.370 nan 0.000 0.460 241 I N -0.152 120.305 120.570 -0.187 0.000 2.500 241 I HA -0.152 4.023 4.170 0.007 0.000 0.252 241 I C 2.140 178.197 176.117 -0.099 0.000 1.142 241 I CA 0.797 61.982 61.300 -0.193 0.000 1.451 241 I CB -0.866 36.883 38.000 -0.418 0.000 1.093 241 I HN 0.112 nan 8.210 nan 0.000 0.430 242 H N 1.509 120.462 119.070 -0.195 0.000 2.276 242 H HA -0.079 4.481 4.556 0.007 0.000 0.301 242 H C 2.477 177.852 175.328 0.078 0.000 1.073 242 H CA 1.954 57.977 56.048 -0.043 0.000 1.311 242 H CB 0.158 29.893 29.762 -0.044 0.000 1.379 242 H HN 0.078 nan 8.280 nan 0.000 0.494 243 R N -0.010 120.633 120.500 0.237 0.000 2.081 243 R HA -0.042 4.302 4.340 0.007 0.000 0.235 243 R C 2.574 178.976 176.300 0.170 0.000 1.131 243 R CA 0.978 57.214 56.100 0.227 0.000 0.960 243 R CB -0.325 30.053 30.300 0.131 0.000 0.856 243 R HN 0.379 nan 8.270 nan 0.000 0.436 244 A N 1.382 124.248 122.820 0.077 0.000 2.024 244 A HA -0.120 4.204 4.320 0.007 0.000 0.220 244 A C 2.335 179.944 177.584 0.042 0.000 1.164 244 A CA 1.619 53.689 52.037 0.054 0.000 0.643 244 A CB -0.580 18.432 19.000 0.021 0.000 0.806 244 A HN 0.408 nan 8.150 nan 0.000 0.451 245 A N -1.433 121.368 122.820 -0.032 0.000 2.019 245 A HA 0.046 4.370 4.320 0.007 0.000 0.219 245 A C 1.644 179.098 177.584 -0.216 0.000 1.164 245 A CA 1.242 53.191 52.037 -0.146 0.000 0.644 245 A CB -0.633 18.146 19.000 -0.370 0.000 0.805 245 A HN 0.498 nan 8.150 nan 0.000 0.449 246 F N -0.069 119.907 119.950 0.044 0.000 2.765 246 F HA 0.384 4.915 4.527 0.007 0.000 0.302 246 F C 1.490 177.336 175.800 0.076 0.000 1.111 246 F CA -0.077 57.967 58.000 0.073 0.000 1.359 246 F CB -0.104 38.894 39.000 -0.004 0.000 1.097 246 F HN 0.158 nan 8.300 nan 0.000 0.577 247 A N 1.746 124.673 122.820 0.179 0.000 2.524 247 A HA 0.423 4.747 4.320 0.007 0.000 0.250 247 A C -0.282 177.368 177.584 0.110 0.000 1.078 247 A CA 0.159 52.274 52.037 0.130 0.000 0.761 247 A CB -0.185 18.870 19.000 0.092 0.000 1.012 247 A HN 0.317 nan 8.150 nan 0.000 0.500 248 L N 3.979 125.264 121.223 0.103 0.000 2.365 248 L HA 0.410 4.755 4.340 0.007 0.000 0.273 248 L C -2.257 174.632 176.870 0.033 0.000 1.000 248 L CA -2.140 52.747 54.840 0.079 0.000 0.819 248 L CB 2.260 44.390 42.059 0.118 0.000 1.284 248 L HN 0.455 nan 8.230 nan 0.000 0.418 249 P HA 0.013 nan 4.420 nan 0.000 0.268 249 P C 0.292 177.567 177.300 -0.043 0.000 1.208 249 P CA -0.123 62.964 63.100 -0.022 0.000 0.777 249 P CB 0.736 32.412 31.700 -0.040 0.000 0.875 250 K N 2.771 123.151 120.400 -0.034 0.000 2.044 250 K HA -0.269 4.056 4.320 0.007 0.000 0.210 250 K C 1.551 178.109 176.600 -0.071 0.000 1.049 250 K CA 2.167 58.432 56.287 -0.037 0.000 0.927 250 K CB -0.268 32.217 32.500 -0.026 0.000 0.713 250 K HN 0.518 nan 8.250 nan 0.000 0.443 251 N N 0.802 119.443 118.700 -0.098 0.000 2.309 251 N HA -0.174 4.570 4.740 0.007 0.000 0.182 251 N C 1.707 177.075 175.510 -0.237 0.000 1.018 251 N CA 1.310 54.275 53.050 -0.142 0.000 0.876 251 N CB -0.540 37.861 38.487 -0.143 0.000 0.972 251 N HN 0.293 nan 8.380 nan 0.000 0.434 252 L N -0.227 120.820 121.223 -0.293 0.000 2.179 252 L HA 0.034 4.379 4.340 0.007 0.000 0.208 252 L C 2.498 179.107 176.870 -0.434 0.000 1.096 252 L CA 0.716 55.207 54.840 -0.581 0.000 0.779 252 L CB -0.413 41.306 42.059 -0.566 0.000 0.922 252 L HN 0.171 nan 8.230 nan 0.000 0.443 253 Q N -0.272 119.442 119.800 -0.142 0.000 2.124 253 Q HA -0.210 4.134 4.340 0.007 0.000 0.202 253 Q C 2.136 178.147 176.000 0.017 0.000 0.977 253 Q CA 1.247 57.055 55.803 0.009 0.000 0.850 253 Q CB 0.084 28.837 28.738 0.024 0.000 0.901 253 Q HN 0.364 nan 8.270 nan 0.000 0.429 254 E N -0.132 120.042 120.200 -0.044 0.000 2.072 254 E HA -0.122 4.232 4.350 0.007 0.000 0.190 254 E C 2.145 178.738 176.600 -0.011 0.000 0.982 254 E CA 1.362 57.749 56.400 -0.021 0.000 0.803 254 E CB 0.102 29.778 29.700 -0.040 0.000 0.755 254 E HN 0.339 nan 8.360 nan 0.000 0.453 255 V N -1.751 118.108 119.914 -0.092 0.000 2.667 255 V HA -0.072 4.052 4.120 0.007 0.000 0.252 255 V C 2.029 178.233 176.094 0.183 0.000 1.065 255 V CA 1.292 63.572 62.300 -0.032 0.000 1.083 255 V CB -0.983 30.742 31.823 -0.164 0.000 0.692 255 V HN 0.121 nan 8.190 nan 0.000 0.468 256 F N 1.452 121.419 119.950 0.029 0.000 2.743 256 F HA 0.112 4.644 4.527 0.008 0.000 0.297 256 F C 2.511 178.337 175.800 0.042 0.000 1.131 256 F CA 0.190 58.214 58.000 0.040 0.000 1.426 256 F CB -0.025 39.001 39.000 0.044 0.000 1.116 256 F HN 0.199 nan 8.300 nan 0.000 0.583 257 K N 1.646 122.173 120.400 0.212 0.000 2.077 257 K HA -0.291 4.034 4.320 0.007 0.000 0.213 257 K C 1.175 177.843 176.600 0.114 0.000 1.051 257 K CA 2.486 58.855 56.287 0.136 0.000 0.929 257 K CB -1.418 31.135 32.500 0.088 0.000 0.715 257 K HN 0.381 nan 8.250 nan 0.000 0.451 258 D N 0.351 120.815 120.400 0.107 0.000 2.144 258 D HA -0.180 4.464 4.640 0.007 0.000 0.200 258 D C 1.198 177.544 176.300 0.076 0.000 0.978 258 D CA 1.513 55.562 54.000 0.082 0.000 0.833 258 D CB -0.820 40.025 40.800 0.074 0.000 0.961 258 D HN 0.613 nan 8.370 nan 0.000 0.470 259 N N -0.240 118.508 118.700 0.079 0.000 2.415 259 N HA 0.147 4.891 4.740 0.007 0.000 0.176 259 N C 0.439 175.977 175.510 0.047 0.000 1.042 259 N CA -0.196 52.884 53.050 0.049 0.000 0.902 259 N CB 0.580 39.074 38.487 0.012 0.000 0.986 259 N HN 0.154 nan 8.380 nan 0.000 0.447 260 I N 1.762 122.372 120.570 0.068 0.000 2.588 260 I HA 0.052 4.226 4.170 0.007 0.000 0.283 260 I C -0.050 176.119 176.117 0.088 0.000 1.119 260 I CA 0.337 61.684 61.300 0.077 0.000 1.419 260 I CB 0.716 38.787 38.000 0.117 0.000 1.394 260 I HN -0.067 nan 8.210 nan 0.000 0.562 261 K N 4.946 125.400 120.400 0.090 0.000 2.463 261 K HA 0.507 4.831 4.320 0.007 0.000 0.255 261 K C -1.030 175.637 176.600 0.112 0.000 0.942 261 K CA -0.499 55.849 56.287 0.102 0.000 0.814 261 K CB 2.156 34.724 32.500 0.113 0.000 1.122 261 K HN 0.525 nan 8.250 nan 0.000 0.425 262 S N 0.000 115.783 115.700 0.138 0.000 2.498 262 S HA 0.000 4.474 4.470 0.007 0.000 0.327 262 S CA 0.000 58.344 58.200 0.239 0.000 1.107 262 S CB 0.000 63.348 63.200 0.247 0.000 0.593 262 S HN 0.000 nan 8.310 nan 0.000 0.517