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 1jep_1_B DATA FIRST_RESID 4 DATA SEQUENCE SITAITVENL EYPAVVTSPV TGKSYFLGGA GERGLTIEGN FIKFTAIGVY DATA SEQUENCE LEDIAVASLA AKWKGKSSEE LLETLDFYRD IISGPFEKLI RGSKIRELSG DATA SEQUENCE PEYSRKVMEN CVAHLKSVGT YGDAEAEAMQ KFAEAFKPVN FPPGASVFYR DATA SEQUENCE QSPDGILGLS FSPDTSIPEK EAALIENKAV SSAVLETMIG EHAVSPDLKR DATA SEQUENCE CLAARLPALL NE 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.597 174.600 -0.004 0.000 1.055 4 S CA 0.000 58.191 58.200 -0.016 0.000 1.107 4 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 5 I N 3.932 124.501 120.570 -0.002 0.000 7.658 5 I HA -0.178 3.991 4.170 -0.001 0.000 0.126 5 I C 0.048 176.202 176.117 0.062 0.000 1.662 5 I CA 2.134 63.454 61.300 0.035 0.000 2.297 5 I CB -1.067 36.950 38.000 0.027 0.000 3.355 5 I HN 0.852 nan 8.210 nan 0.000 0.241 6 T N 4.702 119.293 114.554 0.063 0.000 2.922 6 T HA 0.898 5.248 4.350 -0.001 0.000 0.281 6 T C 0.329 175.082 174.700 0.089 0.000 1.005 6 T CA -0.213 61.928 62.100 0.069 0.000 0.982 6 T CB 1.815 70.713 68.868 0.050 0.000 1.158 6 T HN 1.298 nan 8.240 nan 0.000 0.566 7 A N 0.239 123.115 122.820 0.094 0.000 2.286 7 A HA 0.746 5.065 4.320 -0.001 0.000 0.286 7 A C -0.256 177.388 177.584 0.101 0.000 1.097 7 A CA -0.944 51.165 52.037 0.120 0.000 0.821 7 A CB -0.172 18.902 19.000 0.123 0.000 1.076 7 A HN 0.822 nan 8.150 nan 0.000 0.490 8 I N 0.356 121.003 120.570 0.128 0.000 2.647 8 I HA 0.380 4.550 4.170 -0.001 0.000 0.295 8 I C -0.455 175.763 176.117 0.169 0.000 1.078 8 I CA -0.313 61.044 61.300 0.096 0.000 1.048 8 I CB 2.739 40.748 38.000 0.015 0.000 1.239 8 I HN 0.556 nan 8.210 nan 0.000 0.421 9 T N 4.759 119.390 114.554 0.128 0.000 2.829 9 T HA 0.552 4.902 4.350 -0.001 0.000 0.280 9 T C -0.614 174.161 174.700 0.125 0.000 0.999 9 T CA -0.495 61.699 62.100 0.157 0.000 0.983 9 T CB 2.035 70.966 68.868 0.106 0.000 0.968 9 T HN 0.200 nan 8.240 nan 0.000 0.446 10 V N 3.892 123.905 119.914 0.166 0.000 2.409 10 V HA 0.365 4.484 4.120 -0.001 0.000 0.290 10 V C -0.035 176.125 176.094 0.109 0.000 1.017 10 V CA -0.848 61.523 62.300 0.118 0.000 0.841 10 V CB 1.188 33.081 31.823 0.117 0.000 1.003 10 V HN 0.959 nan 8.190 nan 0.000 0.426 11 E N 4.827 125.071 120.200 0.074 0.000 2.252 11 E HA -0.245 4.104 4.350 -0.001 0.000 0.218 11 E C 0.707 177.337 176.600 0.049 0.000 1.253 11 E CA 0.834 57.266 56.400 0.053 0.000 0.705 11 E CB -1.126 28.601 29.700 0.045 0.000 1.172 11 E HN 0.987 nan 8.360 nan 0.000 0.369 12 N N -2.342 116.390 118.700 0.052 0.000 2.863 12 N HA -0.243 4.496 4.740 -0.001 0.000 0.245 12 N C 0.039 175.576 175.510 0.046 0.000 1.001 12 N CA 1.335 54.411 53.050 0.043 0.000 0.901 12 N CB -1.197 37.306 38.487 0.026 0.000 1.124 12 N HN 0.362 nan 8.380 nan 0.000 0.582 13 L N 1.534 122.800 121.223 0.073 0.000 2.262 13 L HA 0.276 4.615 4.340 -0.001 0.000 0.288 13 L C 0.841 177.764 176.870 0.089 0.000 1.035 13 L CA -0.245 54.628 54.840 0.055 0.000 0.820 13 L CB 1.335 43.447 42.059 0.088 0.000 1.204 13 L HN 0.063 nan 8.230 nan 0.000 0.424 14 E N 2.982 123.187 120.200 0.008 0.000 2.283 14 E HA 0.177 4.526 4.350 -0.001 0.000 0.278 14 E C -1.554 175.009 176.600 -0.061 0.000 1.027 14 E CA -0.526 55.904 56.400 0.050 0.000 0.843 14 E CB 0.814 30.539 29.700 0.042 0.000 1.062 14 E HN 0.361 nan 8.360 nan 0.000 0.401 15 Y N 4.836 125.199 120.300 0.105 0.000 2.464 15 Y HA 0.291 4.840 4.550 -0.001 0.000 0.326 15 Y C -2.129 173.889 175.900 0.198 0.000 0.969 15 Y CA -2.414 55.791 58.100 0.174 0.000 1.270 15 Y CB 1.352 39.875 38.460 0.106 0.000 1.103 15 Y HN 0.500 nan 8.280 nan 0.000 0.491 16 P HA -0.011 nan 4.420 nan 0.000 0.268 16 P C 0.370 177.881 177.300 0.351 0.000 1.208 16 P CA 0.373 63.629 63.100 0.260 0.000 0.777 16 P CB 1.073 32.886 31.700 0.188 0.000 0.875 17 A N 2.580 125.551 122.820 0.253 0.000 1.933 17 A HA 0.019 4.338 4.320 -0.001 0.000 0.218 17 A C 0.865 178.662 177.584 0.355 0.000 1.175 17 A CA 2.029 54.217 52.037 0.252 0.000 0.628 17 A CB -0.900 18.203 19.000 0.171 0.000 0.814 17 A HN 0.507 nan 8.150 nan 0.000 0.444 18 V N -3.430 116.677 119.914 0.322 0.000 3.007 18 V HA 0.796 4.915 4.120 -0.001 0.000 0.311 18 V C -0.640 175.579 176.094 0.209 0.000 1.120 18 V CA -0.498 61.995 62.300 0.321 0.000 0.980 18 V CB 1.419 33.379 31.823 0.228 0.000 1.033 18 V HN 0.883 nan 8.190 nan 0.000 0.429 19 V N -0.792 119.215 119.914 0.156 0.000 3.087 19 V HA 0.890 5.010 4.120 -0.001 0.000 0.306 19 V C -0.486 175.685 176.094 0.128 0.000 1.187 19 V CA -0.340 61.978 62.300 0.029 0.000 0.999 19 V CB 1.740 33.411 31.823 -0.252 0.000 1.049 19 V HN 1.059 nan 8.190 nan 0.000 0.431 20 T N 2.258 116.850 114.554 0.064 0.000 2.812 20 T HA 0.525 4.874 4.350 -0.001 0.000 0.282 20 T C -0.185 174.546 174.700 0.051 0.000 0.990 20 T CA -0.154 61.980 62.100 0.058 0.000 0.960 20 T CB 1.418 70.291 68.868 0.009 0.000 0.948 20 T HN 1.176 nan 8.240 nan 0.000 0.438 21 S N 4.269 120.041 115.700 0.119 0.000 2.505 21 S HA 0.244 4.714 4.470 -0.001 0.000 0.276 21 S C -1.224 173.366 174.600 -0.017 0.000 1.274 21 S CA -1.486 56.755 58.200 0.068 0.000 1.053 21 S CB 0.600 63.919 63.200 0.198 0.000 0.919 21 S HN 0.473 nan 8.310 nan 0.000 0.490 22 P HA 0.031 nan 4.420 nan 0.000 0.236 22 P C 1.197 178.461 177.300 -0.060 0.000 1.177 22 P CA 0.296 63.355 63.100 -0.069 0.000 0.773 22 P CB 0.132 31.774 31.700 -0.096 0.000 0.878 23 V N 0.835 120.713 119.914 -0.060 0.000 2.374 23 V HA -0.082 4.038 4.120 -0.001 0.000 0.241 23 V C 2.616 178.700 176.094 -0.017 0.000 1.034 23 V CA 2.613 64.885 62.300 -0.046 0.000 1.037 23 V CB -1.425 30.365 31.823 -0.056 0.000 0.682 23 V HN 0.277 nan 8.190 nan 0.000 0.463 24 T N -3.425 111.133 114.554 0.006 0.000 3.001 24 T HA 0.331 4.681 4.350 -0.001 0.000 0.251 24 T C 1.573 176.265 174.700 -0.014 0.000 1.040 24 T CA 0.956 63.061 62.100 0.008 0.000 0.985 24 T CB 0.852 69.743 68.868 0.038 0.000 1.011 24 T HN 0.937 nan 8.240 nan 0.000 0.509 25 G N 1.790 110.578 108.800 -0.020 0.000 2.184 25 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.264 25 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.264 25 G C 0.026 174.882 174.900 -0.074 0.000 0.975 25 G CA 0.391 45.469 45.100 -0.037 0.000 0.642 25 G HN 0.679 nan 8.290 nan 0.000 0.536 26 K N 0.468 120.793 120.400 -0.124 0.000 2.126 26 K HA 0.594 4.913 4.320 -0.001 0.000 0.257 26 K C 0.090 176.436 176.600 -0.424 0.000 1.007 26 K CA -0.089 56.030 56.287 -0.279 0.000 0.928 26 K CB 1.004 33.278 32.500 -0.377 0.000 1.013 26 K HN 0.134 nan 8.250 nan 0.000 0.473 27 S N 0.747 116.190 115.700 -0.429 0.000 2.537 27 S HA 0.549 5.019 4.470 -0.001 0.000 0.301 27 S C -1.281 173.102 174.600 -0.361 0.000 1.092 27 S CA -0.781 57.253 58.200 -0.277 0.000 1.048 27 S CB 0.489 63.650 63.200 -0.066 0.000 1.053 27 S HN 0.366 nan 8.310 nan 0.000 0.501 28 Y N 0.866 121.216 120.300 0.082 0.000 2.605 28 Y HA 0.706 5.256 4.550 -0.001 0.000 0.343 28 Y C -0.449 175.607 175.900 0.260 0.000 1.036 28 Y CA -1.683 56.484 58.100 0.110 0.000 1.065 28 Y CB 0.839 39.347 38.460 0.080 0.000 1.288 28 Y HN 0.698 nan 8.280 nan 0.000 0.481 29 F N -0.056 120.131 119.950 0.394 0.000 2.522 29 F HA 0.717 5.244 4.527 -0.001 0.000 0.324 29 F C -1.065 174.881 175.800 0.243 0.000 1.077 29 F CA -1.690 56.487 58.000 0.294 0.000 0.944 29 F CB 0.892 39.975 39.000 0.139 0.000 1.175 29 F HN 0.326 nan 8.300 nan 0.000 0.468 30 L N 3.625 124.987 121.223 0.233 0.000 2.433 30 L HA 0.427 4.767 4.340 -0.001 0.000 0.275 30 L C 0.994 177.839 176.870 -0.043 0.000 1.128 30 L CA 0.588 55.270 54.840 -0.263 0.000 0.875 30 L CB 0.632 42.567 42.059 -0.206 0.000 1.171 30 L HN 0.974 nan 8.230 nan 0.000 0.463 31 G N 3.265 111.950 108.800 -0.191 0.000 2.453 31 G HA2 0.444 4.404 3.960 -0.001 0.000 0.215 31 G HA3 0.444 4.404 3.960 -0.001 0.000 0.215 31 G C 0.500 175.376 174.900 -0.039 0.000 1.147 31 G CA 0.560 45.646 45.100 -0.023 0.000 0.802 31 G HN 1.068 nan 8.290 nan 0.000 0.535 32 G N -1.976 106.732 108.800 -0.153 0.000 2.355 32 G HA2 0.651 4.610 3.960 -0.001 0.000 0.296 32 G HA3 0.651 4.610 3.960 -0.001 0.000 0.296 32 G C -1.749 172.997 174.900 -0.257 0.000 1.507 32 G CA 0.166 45.181 45.100 -0.141 0.000 0.823 32 G HN 1.005 nan 8.290 nan 0.000 0.569 33 A N -0.898 121.769 122.820 -0.255 0.000 2.549 33 A HA 1.070 5.390 4.320 -0.001 0.000 0.297 33 A C 0.159 177.596 177.584 -0.244 0.000 1.061 33 A CA 0.347 52.142 52.037 -0.403 0.000 0.690 33 A CB 1.798 20.429 19.000 -0.616 0.000 1.287 33 A HN 2.403 nan 8.150 nan 0.000 0.402 34 G N 0.003 108.669 108.800 -0.223 0.000 2.731 34 G HA2 0.699 4.659 3.960 -0.001 0.000 0.309 34 G HA3 0.699 4.659 3.960 -0.001 0.000 0.309 34 G C -1.288 173.590 174.900 -0.038 0.000 1.273 34 G CA -0.064 44.976 45.100 -0.101 0.000 0.798 34 G HN 1.075 nan 8.290 nan 0.000 0.509 35 E N -0.687 119.534 120.200 0.034 0.000 2.369 35 E HA 0.825 5.174 4.350 -0.001 0.000 0.270 35 E C -1.138 175.580 176.600 0.196 0.000 0.909 35 E CA -1.145 55.330 56.400 0.126 0.000 0.775 35 E CB 2.551 32.363 29.700 0.187 0.000 1.270 35 E HN 0.288 nan 8.360 nan 0.000 0.445 36 R N 0.025 120.681 120.500 0.260 0.000 2.774 36 R HA 0.798 5.138 4.340 -0.001 0.000 0.272 36 R C -0.390 176.104 176.300 0.322 0.000 1.000 36 R CA -0.427 55.863 56.100 0.316 0.000 0.906 36 R CB 1.931 32.337 30.300 0.178 0.000 1.227 36 R HN 0.946 nan 8.270 nan 0.000 0.468 37 G N 0.335 109.318 108.800 0.304 0.000 2.485 37 G HA2 0.384 4.344 3.960 -0.001 0.000 0.182 37 G HA3 0.384 4.344 3.960 -0.001 0.000 0.182 37 G C -1.900 172.996 174.900 -0.005 0.000 1.172 37 G CA -0.656 44.471 45.100 0.044 0.000 0.996 37 G HN 0.273 nan 8.290 nan 0.000 0.496 38 L N 1.126 122.269 121.223 -0.134 0.000 2.464 38 L HA 0.497 4.836 4.340 -0.001 0.000 0.266 38 L C -0.014 176.891 176.870 0.057 0.000 0.965 38 L CA -0.890 53.950 54.840 0.000 0.000 0.833 38 L CB 2.585 44.589 42.059 -0.091 0.000 1.296 38 L HN 0.768 nan 8.230 nan 0.000 0.405 39 T N 0.625 115.305 114.554 0.210 0.000 2.738 39 T HA 0.564 4.913 4.350 -0.001 0.000 0.294 39 T C -0.219 174.545 174.700 0.106 0.000 0.914 39 T CA -0.182 62.048 62.100 0.217 0.000 1.052 39 T CB -0.103 68.896 68.868 0.217 0.000 0.897 39 T HN 0.336 nan 8.240 nan 0.000 0.522 40 I N 3.222 123.842 120.570 0.082 0.000 2.354 40 I HA 0.264 4.433 4.170 -0.001 0.000 0.286 40 I C 0.349 176.495 176.117 0.049 0.000 1.007 40 I CA -0.706 60.629 61.300 0.059 0.000 1.167 40 I CB 0.905 38.941 38.000 0.061 0.000 1.320 40 I HN 0.790 nan 8.210 nan 0.000 0.458 41 E N 4.752 124.976 120.200 0.040 0.000 2.271 41 E HA -0.257 4.093 4.350 -0.001 0.000 0.223 41 E C 1.002 177.625 176.600 0.037 0.000 1.223 41 E CA 0.527 56.946 56.400 0.032 0.000 0.704 41 E CB -1.243 28.473 29.700 0.026 0.000 1.194 41 E HN 1.217 nan 8.360 nan 0.000 0.375 42 G N 0.437 109.264 108.800 0.045 0.000 2.234 42 G HA2 -0.367 3.593 3.960 -0.001 0.000 0.260 42 G HA3 -0.367 3.593 3.960 -0.001 0.000 0.260 42 G C -0.127 174.813 174.900 0.066 0.000 0.987 42 G CA 0.471 45.600 45.100 0.048 0.000 0.625 42 G HN 0.595 nan 8.290 nan 0.000 0.532 43 N N -0.565 118.182 118.700 0.078 0.000 2.448 43 N HA 0.555 5.294 4.740 -0.001 0.000 0.279 43 N C -0.478 175.118 175.510 0.144 0.000 1.025 43 N CA -1.106 52.005 53.050 0.101 0.000 0.898 43 N CB 1.335 39.860 38.487 0.064 0.000 1.303 43 N HN 0.192 nan 8.380 nan 0.000 0.495 44 F N 2.609 122.579 119.950 0.033 0.000 2.590 44 F HA 0.224 4.750 4.527 -0.001 0.000 0.389 44 F C -0.319 175.518 175.800 0.062 0.000 1.049 44 F CA -0.424 57.605 58.000 0.049 0.000 1.199 44 F CB 0.199 39.221 39.000 0.037 0.000 1.058 44 F HN 0.479 nan 8.300 nan 0.000 0.556 45 I N 7.449 127.710 120.570 -0.514 0.000 2.330 45 I HA 0.208 4.378 4.170 -0.001 0.000 0.289 45 I C -0.277 175.469 176.117 -0.618 0.000 1.001 45 I CA -0.917 60.138 61.300 -0.408 0.000 1.193 45 I CB 1.192 39.122 38.000 -0.117 0.000 1.345 45 I HN 0.459 nan 8.210 nan 0.000 0.461 46 K N 5.600 125.707 120.400 -0.489 0.000 2.339 46 K HA 0.235 4.555 4.320 -0.001 0.000 0.286 46 K C -0.235 176.229 176.600 -0.227 0.000 1.050 46 K CA 0.093 56.207 56.287 -0.288 0.000 0.956 46 K CB 1.046 33.486 32.500 -0.099 0.000 0.990 46 K HN 0.478 nan 8.250 nan 0.000 0.475 47 F N 0.283 120.156 119.950 -0.129 0.000 2.637 47 F HA 0.008 4.535 4.527 -0.001 0.000 0.284 47 F C 1.084 176.882 175.800 -0.005 0.000 1.105 47 F CA 0.079 58.049 58.000 -0.051 0.000 1.356 47 F CB 0.867 39.850 39.000 -0.029 0.000 1.096 47 F HN 0.539 nan 8.300 nan 0.000 0.616 48 T N -1.766 112.906 114.554 0.197 0.000 2.853 48 T HA 0.800 5.150 4.350 -0.001 0.000 0.311 48 T C -0.924 173.852 174.700 0.126 0.000 1.307 48 T CA -0.818 61.359 62.100 0.128 0.000 1.019 48 T CB 1.672 70.618 68.868 0.130 0.000 1.264 48 T HN 0.104 nan 8.240 nan 0.000 0.497 49 A N 1.161 124.051 122.820 0.118 0.000 2.312 49 A HA 0.870 5.189 4.320 -0.001 0.000 0.328 49 A C -0.858 176.808 177.584 0.136 0.000 1.158 49 A CA -0.787 51.335 52.037 0.141 0.000 0.821 49 A CB 0.647 19.800 19.000 0.254 0.000 1.170 49 A HN 0.938 nan 8.150 nan 0.000 0.490 50 I N 0.637 121.214 120.570 0.012 0.000 2.533 50 I HA 0.673 4.842 4.170 -0.001 0.000 0.290 50 I C 0.155 176.096 176.117 -0.294 0.000 1.056 50 I CA -0.021 61.267 61.300 -0.020 0.000 1.057 50 I CB 2.095 40.101 38.000 0.011 0.000 1.240 50 I HN 0.767 nan 8.210 nan 0.000 0.423 51 G N 6.022 114.697 108.800 -0.208 0.000 2.591 51 G HA2 0.636 4.595 3.960 -0.001 0.000 0.306 51 G HA3 0.636 4.595 3.960 -0.001 0.000 0.306 51 G C -1.934 172.915 174.900 -0.085 0.000 1.334 51 G CA -0.538 44.326 45.100 -0.392 0.000 0.981 51 G HN 0.402 nan 8.290 nan 0.000 0.491 52 V N 2.147 121.936 119.914 -0.210 0.000 2.409 52 V HA 0.418 4.538 4.120 -0.001 0.000 0.291 52 V C -1.116 174.822 176.094 -0.261 0.000 1.020 52 V CA -0.759 61.471 62.300 -0.117 0.000 0.848 52 V CB 0.874 32.645 31.823 -0.087 0.000 0.990 52 V HN 0.660 nan 8.190 nan 0.000 0.430 53 Y N 4.761 125.011 120.300 -0.083 0.000 2.360 53 Y HA 0.677 5.226 4.550 -0.001 0.000 0.337 53 Y C 0.089 175.875 175.900 -0.190 0.000 1.039 53 Y CA -0.681 57.323 58.100 -0.161 0.000 1.109 53 Y CB 1.689 40.030 38.460 -0.199 0.000 1.201 53 Y HN 0.415 nan 8.280 nan 0.000 0.458 54 L N 2.557 123.611 121.223 -0.281 0.000 2.346 54 L HA 0.415 4.755 4.340 -0.001 0.000 0.276 54 L C 0.016 176.781 176.870 -0.175 0.000 1.006 54 L CA -1.013 53.653 54.840 -0.292 0.000 0.817 54 L CB 1.834 43.495 42.059 -0.663 0.000 1.272 54 L HN 0.610 nan 8.230 nan 0.000 0.421 55 E N 1.360 121.651 120.200 0.151 0.000 2.442 55 E HA -0.102 4.248 4.350 -0.001 0.000 0.262 55 E C 0.250 176.864 176.600 0.024 0.000 1.004 55 E CA -0.258 56.161 56.400 0.033 0.000 0.928 55 E CB 1.021 30.756 29.700 0.059 0.000 0.937 55 E HN 0.691 nan 8.360 nan 0.000 0.446 56 D N 4.390 124.850 120.400 0.100 0.000 2.149 56 D HA -0.288 4.351 4.640 -0.001 0.000 0.194 56 D C 1.719 178.092 176.300 0.121 0.000 1.001 56 D CA 1.999 56.136 54.000 0.230 0.000 0.849 56 D CB -0.743 40.129 40.800 0.121 0.000 0.939 56 D HN 0.665 nan 8.370 nan 0.000 0.449 57 I N -2.863 117.731 120.570 0.040 0.000 3.010 57 I HA 0.064 4.234 4.170 -0.001 0.000 0.271 57 I C 2.088 178.179 176.117 -0.043 0.000 1.293 57 I CA 0.828 62.144 61.300 0.027 0.000 1.452 57 I CB -0.479 37.558 38.000 0.063 0.000 1.082 57 I HN 0.026 nan 8.210 nan 0.000 0.484 58 A N 1.427 124.096 122.820 -0.252 0.000 1.969 58 A HA -0.051 4.269 4.320 -0.001 0.000 0.218 58 A C 2.369 179.830 177.584 -0.207 0.000 1.169 58 A CA 1.726 53.312 52.037 -0.753 0.000 0.635 58 A CB -0.841 17.328 19.000 -1.384 0.000 0.810 58 A HN 0.362 nan 8.150 nan 0.000 0.445 59 V N -0.079 119.821 119.914 -0.024 0.000 2.255 59 V HA -0.296 3.823 4.120 -0.001 0.000 0.247 59 V C 3.067 179.176 176.094 0.026 0.000 1.051 59 V CA 2.113 64.410 62.300 -0.005 0.000 1.018 59 V CB -1.274 30.502 31.823 -0.078 0.000 0.641 59 V HN 0.608 nan 8.190 nan 0.000 0.445 60 A N -0.887 121.948 122.820 0.024 0.000 1.933 60 A HA -0.229 4.090 4.320 -0.001 0.000 0.218 60 A C 2.548 180.180 177.584 0.079 0.000 1.175 60 A CA 2.205 54.268 52.037 0.043 0.000 0.628 60 A CB -0.716 18.308 19.000 0.038 0.000 0.814 60 A HN 0.491 nan 8.150 nan 0.000 0.444 61 S N -0.521 115.245 115.700 0.111 0.000 2.355 61 S HA -0.061 4.408 4.470 -0.001 0.000 0.222 61 S C 1.859 176.591 174.600 0.219 0.000 1.031 61 S CA 1.440 59.756 58.200 0.193 0.000 0.993 61 S CB -0.401 63.011 63.200 0.353 0.000 0.859 61 S HN 0.494 nan 8.310 nan 0.000 0.453 62 L N 1.019 122.385 121.223 0.239 0.000 2.240 62 L HA 0.128 4.468 4.340 -0.001 0.000 0.211 62 L C 2.837 179.889 176.870 0.303 0.000 1.106 62 L CA 0.769 55.833 54.840 0.373 0.000 0.793 62 L CB -0.578 41.722 42.059 0.402 0.000 0.927 62 L HN 0.375 nan 8.230 nan 0.000 0.446 63 A N 0.573 123.493 122.820 0.168 0.000 1.940 63 A HA -0.210 4.109 4.320 -0.001 0.000 0.219 63 A C 2.574 180.178 177.584 0.033 0.000 1.176 63 A CA 1.658 53.755 52.037 0.100 0.000 0.631 63 A CB -0.625 18.408 19.000 0.054 0.000 0.814 63 A HN 0.385 nan 8.150 nan 0.000 0.446 64 A N -0.786 122.046 122.820 0.019 0.000 1.986 64 A HA -0.207 4.113 4.320 -0.001 0.000 0.220 64 A C 2.064 179.558 177.584 -0.151 0.000 1.171 64 A CA 2.099 54.111 52.037 -0.041 0.000 0.640 64 A CB -0.271 18.722 19.000 -0.012 0.000 0.811 64 A HN 0.588 nan 8.150 nan 0.000 0.451 65 K N -3.784 116.448 120.400 -0.280 0.000 2.474 65 K HA 0.118 4.438 4.320 -0.001 0.000 0.204 65 K C 0.733 176.809 176.600 -0.874 0.000 1.220 65 K CA 0.220 56.094 56.287 -0.687 0.000 0.966 65 K CB 0.378 32.225 32.500 -1.088 0.000 1.049 65 K HN 0.645 nan 8.250 nan 0.000 0.554 66 W N 2.074 123.400 121.300 0.043 0.000 2.870 66 W HA 0.269 4.929 4.660 0.000 0.000 0.358 66 W C 0.262 176.755 176.519 -0.044 0.000 1.043 66 W CA -0.765 56.575 57.345 -0.008 0.000 1.692 66 W CB 0.613 30.089 29.460 0.027 0.000 1.100 66 W HN -0.220 nan 8.180 nan 0.000 0.557 67 K N 0.929 121.390 120.400 0.102 0.000 2.436 67 K HA 0.296 4.615 4.320 -0.001 0.000 0.275 67 K C 1.353 177.969 176.600 0.026 0.000 0.999 67 K CA 1.438 57.757 56.287 0.053 0.000 0.980 67 K CB 0.507 33.020 32.500 0.020 0.000 0.919 67 K HN 0.192 nan 8.250 nan 0.000 0.484 68 G N 2.555 111.364 108.800 0.015 0.000 2.225 68 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.254 68 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.254 68 G C -0.260 174.642 174.900 0.003 0.000 0.988 68 G CA 0.045 45.147 45.100 0.002 0.000 0.625 68 G HN 0.541 nan 8.290 nan 0.000 0.527 69 K N 1.762 122.172 120.400 0.017 0.000 2.270 69 K HA 0.487 4.807 4.320 -0.001 0.000 0.276 69 K C 1.000 177.572 176.600 -0.047 0.000 1.023 69 K CA 0.453 56.743 56.287 0.005 0.000 0.955 69 K CB 1.371 33.904 32.500 0.054 0.000 0.975 69 K HN 0.650 nan 8.250 nan 0.000 0.471 70 S N 0.587 116.258 115.700 -0.049 0.000 2.617 70 S HA 0.113 4.583 4.470 -0.001 0.000 0.269 70 S C 1.194 175.734 174.600 -0.100 0.000 1.292 70 S CA -0.509 57.656 58.200 -0.059 0.000 1.010 70 S CB 1.284 64.462 63.200 -0.037 0.000 0.944 70 S HN 0.441 nan 8.310 nan 0.000 0.536 71 S N 1.369 117.018 115.700 -0.085 0.000 2.370 71 S HA -0.121 4.349 4.470 -0.001 0.000 0.226 71 S C 1.716 176.271 174.600 -0.075 0.000 1.033 71 S CA 1.721 59.865 58.200 -0.094 0.000 1.011 71 S CB -0.644 62.527 63.200 -0.048 0.000 0.852 71 S HN 0.831 nan 8.310 nan 0.000 0.457 72 E N 1.268 121.440 120.200 -0.048 0.000 2.085 72 E HA -0.147 4.203 4.350 -0.001 0.000 0.194 72 E C 2.008 178.588 176.600 -0.033 0.000 0.994 72 E CA 1.128 57.511 56.400 -0.029 0.000 0.801 72 E CB -0.215 29.474 29.700 -0.019 0.000 0.743 72 E HN 0.630 nan 8.360 nan 0.000 0.453 73 E N 0.220 120.390 120.200 -0.050 0.000 2.047 73 E HA -0.132 4.217 4.350 -0.001 0.000 0.191 73 E C 1.982 178.527 176.600 -0.092 0.000 0.987 73 E CA 0.652 57.027 56.400 -0.042 0.000 0.799 73 E CB -0.051 29.634 29.700 -0.024 0.000 0.752 73 E HN 0.186 nan 8.360 nan 0.000 0.449 74 L N 0.617 121.704 121.223 -0.227 0.000 2.012 74 L HA -0.220 4.120 4.340 -0.001 0.000 0.210 74 L C 2.716 179.495 176.870 -0.152 0.000 1.073 74 L CA 0.691 55.234 54.840 -0.495 0.000 0.748 74 L CB -0.549 40.934 42.059 -0.960 0.000 0.891 74 L HN 0.285 nan 8.230 nan 0.000 0.431 75 L N 0.761 121.988 121.223 0.006 0.000 2.081 75 L HA -0.240 4.100 4.340 -0.001 0.000 0.212 75 L C 2.302 179.290 176.870 0.196 0.000 1.080 75 L CA 1.983 56.943 54.840 0.201 0.000 0.754 75 L CB -0.513 41.599 42.059 0.090 0.000 0.893 75 L HN 0.439 nan 8.230 nan 0.000 0.433 76 E N -2.460 117.795 120.200 0.093 0.000 2.465 76 E HA 0.072 4.422 4.350 -0.001 0.000 0.191 76 E C -0.184 176.473 176.600 0.095 0.000 1.053 76 E CA 0.124 56.569 56.400 0.075 0.000 0.869 76 E CB -0.337 29.386 29.700 0.037 0.000 0.977 76 E HN 0.297 nan 8.360 nan 0.000 0.483 77 T N 1.736 116.362 114.554 0.119 0.000 2.853 77 T HA 0.266 4.615 4.350 -0.001 0.000 0.317 77 T C 1.035 175.841 174.700 0.178 0.000 1.059 77 T CA -0.479 61.684 62.100 0.105 0.000 0.954 77 T CB 0.913 69.785 68.868 0.007 0.000 0.994 77 T HN 0.131 nan 8.240 nan 0.000 0.479 78 L N 1.700 123.024 121.223 0.168 0.000 2.079 78 L HA -0.126 4.213 4.340 -0.001 0.000 0.210 78 L C 2.441 179.403 176.870 0.154 0.000 1.081 78 L CA 1.262 56.206 54.840 0.174 0.000 0.752 78 L CB -0.282 41.824 42.059 0.079 0.000 0.896 78 L HN 0.552 nan 8.230 nan 0.000 0.433 79 D N -0.040 120.459 120.400 0.164 0.000 2.144 79 D HA -0.265 4.374 4.640 -0.001 0.000 0.199 79 D C 2.015 178.412 176.300 0.161 0.000 0.984 79 D CA 1.045 55.183 54.000 0.230 0.000 0.834 79 D CB -0.064 40.971 40.800 0.393 0.000 0.955 79 D HN 0.292 nan 8.370 nan 0.000 0.465 80 F N -0.402 119.291 119.950 -0.428 0.000 2.069 80 F HA -0.269 4.257 4.527 -0.001 0.000 0.298 80 F C 1.734 177.147 175.800 -0.645 0.000 1.113 80 F CA 1.428 58.758 58.000 -1.116 0.000 1.214 80 F CB -0.332 37.716 39.000 -1.586 0.000 0.978 80 F HN 0.006 nan 8.300 nan 0.000 0.474 81 Y N 0.420 120.478 120.300 -0.404 0.000 2.293 81 Y HA -0.112 4.438 4.550 -0.001 0.000 0.291 81 Y C 2.525 178.279 175.900 -0.243 0.000 1.137 81 Y CA 1.290 59.148 58.100 -0.405 0.000 1.202 81 Y CB -0.525 37.802 38.460 -0.222 0.000 0.990 81 Y HN -0.040 nan 8.280 nan 0.000 0.537 82 R N 0.043 120.533 120.500 -0.017 0.000 2.096 82 R HA -0.155 4.185 4.340 -0.001 0.000 0.235 82 R C 1.439 177.733 176.300 -0.011 0.000 1.127 82 R CA 1.529 57.633 56.100 0.007 0.000 0.968 82 R CB -0.340 29.994 30.300 0.056 0.000 0.861 82 R HN 0.380 nan 8.270 nan 0.000 0.440 83 D N 0.723 121.125 120.400 0.004 0.000 2.144 83 D HA -0.100 4.540 4.640 -0.001 0.000 0.200 83 D C 1.925 178.235 176.300 0.017 0.000 0.978 83 D CA 1.000 55.044 54.000 0.074 0.000 0.833 83 D CB -0.045 40.928 40.800 0.287 0.000 0.961 83 D HN 0.228 nan 8.370 nan 0.000 0.470 84 I N 0.573 121.074 120.570 -0.116 0.000 2.252 84 I HA -0.194 3.975 4.170 -0.001 0.000 0.245 84 I C 2.350 178.458 176.117 -0.015 0.000 1.102 84 I CA 0.643 61.938 61.300 -0.009 0.000 1.385 84 I CB -0.064 37.790 38.000 -0.244 0.000 1.064 84 I HN -0.065 nan 8.210 nan 0.000 0.414 85 I N -0.051 120.478 120.570 -0.068 0.000 2.252 85 I HA -0.221 3.949 4.170 -0.001 0.000 0.245 85 I C 1.696 177.743 176.117 -0.116 0.000 1.102 85 I CA 1.343 62.599 61.300 -0.072 0.000 1.385 85 I CB -0.177 37.784 38.000 -0.065 0.000 1.064 85 I HN 0.072 nan 8.210 nan 0.000 0.414 86 S N 0.307 115.930 115.700 -0.128 0.000 2.602 86 S HA 0.267 4.737 4.470 -0.001 0.000 0.240 86 S C 0.779 175.221 174.600 -0.263 0.000 0.992 86 S CA -0.267 57.842 58.200 -0.151 0.000 0.971 86 S CB 0.262 63.422 63.200 -0.066 0.000 0.855 86 S HN 0.447 nan 8.310 nan 0.000 0.481 87 G N 3.419 111.931 108.800 -0.480 0.000 2.554 87 G HA2 0.236 4.195 3.960 -0.001 0.000 0.238 87 G HA3 0.236 4.195 3.960 -0.001 0.000 0.238 87 G C -2.225 172.124 174.900 -0.918 0.000 1.259 87 G CA -1.013 43.635 45.100 -0.753 0.000 0.843 87 G HN 0.095 nan 8.290 nan 0.000 0.582 88 P HA 0.189 nan 4.420 nan 0.000 0.225 88 P C -1.091 176.207 177.300 -0.003 0.000 1.768 88 P CA 0.105 63.109 63.100 -0.160 0.000 0.943 88 P CB -0.909 30.802 31.700 0.018 0.000 1.936 89 F N -2.942 117.043 119.950 0.058 0.000 2.719 89 F HA 0.532 5.059 4.527 -0.001 0.000 0.309 89 F C -0.546 175.303 175.800 0.082 0.000 1.138 89 F CA -1.947 56.092 58.000 0.064 0.000 0.943 89 F CB 0.836 39.880 39.000 0.073 0.000 1.304 89 F HN -0.214 nan 8.300 nan 0.000 0.445 90 E N 1.355 121.769 120.200 0.355 0.000 2.383 90 E HA 0.444 4.794 4.350 -0.001 0.000 0.264 90 E C -1.340 175.529 176.600 0.449 0.000 1.050 90 E CA -0.460 56.135 56.400 0.325 0.000 0.896 90 E CB 0.872 30.775 29.700 0.338 0.000 0.982 90 E HN 0.599 nan 8.360 nan 0.000 0.424 91 K N 2.745 123.328 120.400 0.305 0.000 2.378 91 K HA 0.460 4.780 4.320 -0.001 0.000 0.252 91 K C -1.399 175.268 176.600 0.112 0.000 0.931 91 K CA -0.751 55.671 56.287 0.226 0.000 0.794 91 K CB 1.729 34.327 32.500 0.163 0.000 1.181 91 K HN 0.221 nan 8.250 nan 0.000 0.425 92 L N 3.908 125.118 121.223 -0.022 0.000 2.343 92 L HA 0.566 4.906 4.340 -0.001 0.000 0.278 92 L C -1.618 175.330 176.870 0.130 0.000 0.996 92 L CA -0.454 54.341 54.840 -0.074 0.000 0.831 92 L CB 0.928 42.631 42.059 -0.593 0.000 1.232 92 L HN 0.641 nan 8.230 nan 0.000 0.413 93 I N 5.080 125.782 120.570 0.220 0.000 2.354 93 I HA 0.525 4.694 4.170 -0.001 0.000 0.292 93 I C -0.106 176.167 176.117 0.260 0.000 0.989 93 I CA -0.559 60.898 61.300 0.261 0.000 1.188 93 I CB 1.346 39.502 38.000 0.260 0.000 1.342 93 I HN 0.507 nan 8.210 nan 0.000 0.457 94 R N 4.879 125.500 120.500 0.202 0.000 2.343 94 R HA 0.612 4.951 4.340 -0.001 0.000 0.320 94 R C -0.669 175.642 176.300 0.019 0.000 0.956 94 R CA -0.481 55.546 56.100 -0.122 0.000 0.836 94 R CB 1.812 31.992 30.300 -0.201 0.000 1.151 94 R HN 0.850 nan 8.270 nan 0.000 0.450 95 G N 1.638 110.359 108.800 -0.132 0.000 2.372 95 G HA2 0.435 4.395 3.960 -0.001 0.000 0.323 95 G HA3 0.435 4.395 3.960 -0.001 0.000 0.323 95 G C -1.081 173.698 174.900 -0.201 0.000 1.152 95 G CA -0.252 44.818 45.100 -0.051 0.000 0.906 95 G HN 0.497 nan 8.290 nan 0.000 0.460 96 S N 0.907 116.561 115.700 -0.076 0.000 2.532 96 S HA 0.481 4.950 4.470 -0.001 0.000 0.299 96 S C -0.336 174.228 174.600 -0.060 0.000 1.105 96 S CA -0.760 57.381 58.200 -0.100 0.000 1.018 96 S CB 1.820 64.982 63.200 -0.063 0.000 1.021 96 S HN 0.463 nan 8.310 nan 0.000 0.483 97 K N 1.959 122.312 120.400 -0.077 0.000 2.298 97 K HA 0.407 4.726 4.320 -0.001 0.000 0.280 97 K C 0.656 177.262 176.600 0.010 0.000 1.032 97 K CA -0.070 56.203 56.287 -0.023 0.000 0.958 97 K CB 0.303 32.807 32.500 0.007 0.000 0.978 97 K HN 0.517 nan 8.250 nan 0.000 0.472 98 I N 1.251 121.827 120.570 0.011 0.000 2.927 98 I HA 0.044 4.213 4.170 -0.001 0.000 0.268 98 I C 0.418 176.497 176.117 -0.063 0.000 1.153 98 I CA 0.375 61.662 61.300 -0.022 0.000 1.459 98 I CB 0.318 38.297 38.000 -0.035 0.000 1.149 98 I HN 0.319 nan 8.210 nan 0.000 0.443 99 R N 1.323 121.779 120.500 -0.074 0.000 2.740 99 R HA 0.313 4.653 4.340 -0.001 0.000 0.282 99 R C -0.325 175.998 176.300 0.039 0.000 0.969 99 R CA -0.678 55.360 56.100 -0.104 0.000 0.918 99 R CB 2.030 32.113 30.300 -0.362 0.000 1.175 99 R HN 0.029 nan 8.270 nan 0.000 0.464 100 E N 3.069 123.299 120.200 0.050 0.000 2.414 100 E HA 0.098 4.447 4.350 -0.001 0.000 0.263 100 E C -1.061 175.646 176.600 0.178 0.000 1.000 100 E CA 0.239 56.704 56.400 0.109 0.000 0.914 100 E CB 0.555 30.300 29.700 0.074 0.000 0.948 100 E HN 0.324 nan 8.360 nan 0.000 0.444 101 L N 3.255 124.619 121.223 0.234 0.000 2.472 101 L HA 0.261 4.600 4.340 -0.001 0.000 0.260 101 L C -0.184 176.881 176.870 0.325 0.000 0.963 101 L CA -0.900 54.108 54.840 0.280 0.000 0.829 101 L CB 2.210 44.461 42.059 0.318 0.000 1.348 101 L HN 0.635 nan 8.230 nan 0.000 0.408 102 S N 0.511 116.358 115.700 0.244 0.000 2.632 102 S HA 0.341 4.811 4.470 -0.001 0.000 0.267 102 S C 1.168 175.966 174.600 0.331 0.000 1.276 102 S CA 0.006 58.319 58.200 0.188 0.000 0.998 102 S CB 1.544 64.806 63.200 0.104 0.000 0.953 102 S HN 0.802 nan 8.310 nan 0.000 0.547 103 G N 1.309 110.247 108.800 0.229 0.000 2.491 103 G HA2 -0.111 3.848 3.960 -0.001 0.000 0.218 103 G HA3 -0.111 3.848 3.960 -0.001 0.000 0.218 103 G C -1.075 174.050 174.900 0.375 0.000 1.180 103 G CA 0.905 46.269 45.100 0.441 0.000 0.774 103 G HN 0.657 nan 8.290 nan 0.000 0.562 104 P HA -0.022 nan 4.420 nan 0.000 0.215 104 P C 1.652 179.004 177.300 0.087 0.000 1.153 104 P CA 1.358 64.534 63.100 0.127 0.000 0.853 104 P CB -0.006 31.747 31.700 0.089 0.000 0.788 105 E N -1.758 118.512 120.200 0.117 0.000 2.077 105 E HA -0.232 4.117 4.350 -0.001 0.000 0.193 105 E C 2.025 178.661 176.600 0.060 0.000 0.989 105 E CA 1.098 57.544 56.400 0.078 0.000 0.800 105 E CB -0.675 29.090 29.700 0.108 0.000 0.746 105 E HN 0.333 nan 8.360 nan 0.000 0.452 106 Y N 1.698 122.025 120.300 0.045 0.000 2.184 106 Y HA -0.199 4.351 4.550 -0.001 0.000 0.290 106 Y C 2.554 178.394 175.900 -0.101 0.000 1.129 106 Y CA 1.679 59.770 58.100 -0.015 0.000 1.144 106 Y CB -0.399 38.071 38.460 0.017 0.000 0.995 106 Y HN 0.021 nan 8.280 nan 0.000 0.513 107 S N 0.726 116.223 115.700 -0.338 0.000 2.442 107 S HA -0.213 4.257 4.470 -0.001 0.000 0.236 107 S C 2.176 176.583 174.600 -0.320 0.000 1.007 107 S CA 0.944 58.819 58.200 -0.541 0.000 0.965 107 S CB -0.674 62.208 63.200 -0.530 0.000 0.773 107 S HN 0.599 nan 8.310 nan 0.000 0.504 108 R N 1.705 122.080 120.500 -0.209 0.000 2.115 108 R HA -0.210 4.130 4.340 -0.001 0.000 0.239 108 R C 2.352 178.537 176.300 -0.193 0.000 1.133 108 R CA 2.054 58.063 56.100 -0.152 0.000 0.935 108 R CB -0.393 29.842 30.300 -0.108 0.000 0.853 108 R HN 0.392 nan 8.270 nan 0.000 0.433 109 K N 0.096 120.355 120.400 -0.235 0.000 2.057 109 K HA -0.078 4.241 4.320 -0.001 0.000 0.207 109 K C 1.914 178.366 176.600 -0.246 0.000 1.049 109 K CA 1.680 57.834 56.287 -0.222 0.000 0.931 109 K CB -0.416 31.951 32.500 -0.222 0.000 0.714 109 K HN 0.141 nan 8.250 nan 0.000 0.440 110 V N 1.137 120.850 119.914 -0.334 0.000 2.255 110 V HA -0.320 3.799 4.120 -0.001 0.000 0.247 110 V C 2.393 178.315 176.094 -0.286 0.000 1.051 110 V CA 2.341 64.460 62.300 -0.302 0.000 1.018 110 V CB -0.489 31.140 31.823 -0.324 0.000 0.641 110 V HN 0.372 nan 8.190 nan 0.000 0.445 111 M N -0.827 118.595 119.600 -0.296 0.000 2.159 111 M HA -0.188 4.292 4.480 -0.001 0.000 0.263 111 M C 2.199 178.353 176.300 -0.243 0.000 1.063 111 M CA 1.729 56.832 55.300 -0.328 0.000 1.110 111 M CB -0.584 31.875 32.600 -0.234 0.000 1.374 111 M HN 0.399 nan 8.290 nan 0.000 0.411 112 E N 0.572 120.654 120.200 -0.197 0.000 2.058 112 E HA -0.183 4.166 4.350 -0.001 0.000 0.194 112 E C 1.805 178.301 176.600 -0.174 0.000 0.997 112 E CA 1.126 57.425 56.400 -0.169 0.000 0.801 112 E CB -0.118 29.496 29.700 -0.144 0.000 0.746 112 E HN 0.487 nan 8.360 nan 0.000 0.450 113 N N 0.461 119.059 118.700 -0.169 0.000 2.120 113 N HA -0.143 4.597 4.740 -0.001 0.000 0.188 113 N C 1.912 177.344 175.510 -0.130 0.000 1.024 113 N CA 0.998 53.964 53.050 -0.141 0.000 0.852 113 N CB -0.661 37.742 38.487 -0.141 0.000 1.003 113 N HN 0.218 nan 8.380 nan 0.000 0.424 114 C N 0.192 119.384 119.300 -0.180 0.000 2.432 114 C HA -0.009 4.450 4.460 -0.001 0.000 0.277 114 C C 2.893 177.794 174.990 -0.148 0.000 1.249 114 C CA 0.278 59.203 59.018 -0.155 0.000 1.725 114 C CB -0.933 26.647 27.740 -0.266 0.000 2.028 114 C HN 0.218 nan 8.230 nan 0.000 0.477 115 V N 1.469 121.231 119.914 -0.253 0.000 2.343 115 V HA -0.219 3.900 4.120 -0.001 0.000 0.247 115 V C 2.698 178.540 176.094 -0.420 0.000 1.051 115 V CA 2.217 64.242 62.300 -0.459 0.000 1.036 115 V CB -1.295 30.242 31.823 -0.476 0.000 0.654 115 V HN 0.612 nan 8.190 nan 0.000 0.451 116 A N -0.249 122.418 122.820 -0.255 0.000 1.902 116 A HA -0.300 4.019 4.320 -0.001 0.000 0.217 116 A C 2.122 179.618 177.584 -0.148 0.000 1.181 116 A CA 2.355 54.275 52.037 -0.195 0.000 0.623 116 A CB -0.807 18.108 19.000 -0.142 0.000 0.818 116 A HN 0.782 nan 8.150 nan 0.000 0.443 117 H N -0.081 118.895 119.070 -0.158 0.000 2.299 117 H HA 0.005 4.561 4.556 -0.001 0.000 0.302 117 H C 1.721 177.001 175.328 -0.081 0.000 1.078 117 H CA 1.904 57.896 56.048 -0.092 0.000 1.323 117 H CB -0.404 29.316 29.762 -0.069 0.000 1.381 117 H HN 0.322 nan 8.280 nan 0.000 0.498 118 L N 0.219 121.275 121.223 -0.278 0.000 2.081 118 L HA -0.216 4.124 4.340 -0.001 0.000 0.212 118 L C 2.569 179.320 176.870 -0.197 0.000 1.080 118 L CA 1.829 56.531 54.840 -0.229 0.000 0.754 118 L CB -0.383 41.675 42.059 -0.001 0.000 0.893 118 L HN 0.333 nan 8.230 nan 0.000 0.433 119 K N -0.259 119.996 120.400 -0.242 0.000 2.025 119 K HA -0.134 4.185 4.320 -0.001 0.000 0.207 119 K C 2.394 178.911 176.600 -0.139 0.000 1.049 119 K CA 1.574 57.769 56.287 -0.153 0.000 0.933 119 K CB -0.228 32.153 32.500 -0.198 0.000 0.714 119 K HN 0.362 nan 8.250 nan 0.000 0.438 120 S N 1.197 116.788 115.700 -0.180 0.000 2.387 120 S HA -0.128 4.341 4.470 -0.001 0.000 0.230 120 S C 1.926 176.450 174.600 -0.127 0.000 1.035 120 S CA 1.496 59.611 58.200 -0.143 0.000 1.014 120 S CB -0.772 62.347 63.200 -0.136 0.000 0.836 120 S HN 0.192 nan 8.310 nan 0.000 0.466 121 V N -1.753 118.037 119.914 -0.206 0.000 3.499 121 V HA 0.650 4.769 4.120 -0.001 0.000 0.308 121 V C 1.348 177.391 176.094 -0.085 0.000 1.319 121 V CA -0.125 62.089 62.300 -0.144 0.000 1.194 121 V CB -1.206 30.493 31.823 -0.207 0.000 1.072 121 V HN 0.840 nan 8.190 nan 0.000 0.426 122 G N 1.650 110.409 108.800 -0.068 0.000 2.283 122 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.280 122 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.280 122 G C 0.390 175.289 174.900 -0.003 0.000 1.029 122 G CA 0.833 45.919 45.100 -0.023 0.000 0.840 122 G HN 1.537 nan 8.290 nan 0.000 0.505 123 T N -3.537 111.018 114.554 0.002 0.000 3.514 123 T HA 0.503 4.852 4.350 -0.001 0.000 0.259 123 T C -0.555 174.217 174.700 0.119 0.000 1.466 123 T CA -0.732 61.388 62.100 0.034 0.000 1.562 123 T CB 0.537 69.415 68.868 0.016 0.000 0.924 123 T HN 0.705 nan 8.240 nan 0.000 0.678 124 Y N 1.321 121.593 120.300 -0.046 0.000 2.535 124 Y HA 0.625 5.174 4.550 -0.001 0.000 0.351 124 Y C 0.457 176.342 175.900 -0.025 0.000 1.050 124 Y CA -1.183 56.894 58.100 -0.038 0.000 1.168 124 Y CB 0.526 38.955 38.460 -0.051 0.000 1.116 124 Y HN 0.622 nan 8.280 nan 0.000 0.654 125 G N 1.021 109.693 108.800 -0.214 0.000 2.606 125 G HA2 0.109 4.069 3.960 -0.001 0.000 0.262 125 G HA3 0.109 4.069 3.960 -0.001 0.000 0.262 125 G C 0.353 175.069 174.900 -0.307 0.000 1.394 125 G CA -0.278 44.702 45.100 -0.201 0.000 1.044 125 G HN 0.330 nan 8.290 nan 0.000 0.553 126 D N -0.021 120.268 120.400 -0.186 0.000 2.104 126 D HA -0.136 4.503 4.640 -0.001 0.000 0.194 126 D C 2.708 178.915 176.300 -0.155 0.000 0.994 126 D CA 1.593 55.494 54.000 -0.165 0.000 0.830 126 D CB -0.585 40.161 40.800 -0.090 0.000 0.959 126 D HN 0.338 nan 8.370 nan 0.000 0.452 127 A N 1.019 123.772 122.820 -0.112 0.000 1.917 127 A HA -0.248 4.071 4.320 -0.001 0.000 0.219 127 A C 2.108 179.644 177.584 -0.081 0.000 1.182 127 A CA 1.887 53.882 52.037 -0.070 0.000 0.633 127 A CB -0.518 18.458 19.000 -0.040 0.000 0.819 127 A HN 0.106 nan 8.150 nan 0.000 0.448 128 E N -0.195 119.916 120.200 -0.148 0.000 2.107 128 E HA 0.085 4.435 4.350 -0.001 0.000 0.191 128 E C 2.236 178.728 176.600 -0.179 0.000 0.982 128 E CA 1.170 57.497 56.400 -0.121 0.000 0.809 128 E CB -0.492 29.154 29.700 -0.091 0.000 0.756 128 E HN 0.573 nan 8.360 nan 0.000 0.459 129 A N 1.054 123.604 122.820 -0.450 0.000 1.902 129 A HA -0.239 4.081 4.320 -0.001 0.000 0.217 129 A C 1.966 179.519 177.584 -0.052 0.000 1.181 129 A CA 1.638 53.493 52.037 -0.304 0.000 0.623 129 A CB -0.454 18.327 19.000 -0.366 0.000 0.818 129 A HN 0.208 nan 8.150 nan 0.000 0.443 130 E N -0.268 119.899 120.200 -0.055 0.000 2.077 130 E HA -0.099 4.250 4.350 -0.001 0.000 0.193 130 E C 2.313 178.951 176.600 0.065 0.000 0.989 130 E CA 0.909 57.316 56.400 0.011 0.000 0.800 130 E CB -0.285 29.415 29.700 -0.000 0.000 0.746 130 E HN 0.622 nan 8.360 nan 0.000 0.452 131 A N 1.151 124.011 122.820 0.067 0.000 1.902 131 A HA -0.174 4.145 4.320 -0.001 0.000 0.217 131 A C 2.108 179.811 177.584 0.198 0.000 1.181 131 A CA 1.210 53.325 52.037 0.129 0.000 0.623 131 A CB -0.261 18.809 19.000 0.117 0.000 0.818 131 A HN 0.115 nan 8.150 nan 0.000 0.443 132 M N -0.884 118.812 119.600 0.159 0.000 2.296 132 M HA -0.113 4.367 4.480 -0.001 0.000 0.265 132 M C 2.144 178.580 176.300 0.227 0.000 1.064 132 M CA 1.628 57.023 55.300 0.159 0.000 1.109 132 M CB -1.105 31.566 32.600 0.119 0.000 1.396 132 M HN 0.601 nan 8.290 nan 0.000 0.430 133 Q N 0.769 120.677 119.800 0.180 0.000 2.123 133 Q HA -0.109 4.230 4.340 -0.001 0.000 0.199 133 Q C 1.963 178.087 176.000 0.208 0.000 0.966 133 Q CA 1.718 57.622 55.803 0.169 0.000 0.845 133 Q CB -0.201 28.602 28.738 0.109 0.000 0.907 133 Q HN 0.471 nan 8.270 nan 0.000 0.439 134 K N -1.017 119.508 120.400 0.210 0.000 2.097 134 K HA -0.133 4.186 4.320 -0.001 0.000 0.205 134 K C 1.939 178.716 176.600 0.295 0.000 1.050 134 K CA 1.103 57.513 56.287 0.204 0.000 0.938 134 K CB -0.348 32.254 32.500 0.169 0.000 0.718 134 K HN 0.295 nan 8.250 nan 0.000 0.442 135 F N 1.140 121.215 119.950 0.208 0.000 2.069 135 F HA -0.228 4.298 4.527 -0.001 0.000 0.298 135 F C 2.066 178.106 175.800 0.399 0.000 1.113 135 F CA 1.713 59.902 58.000 0.315 0.000 1.214 135 F CB -0.319 38.848 39.000 0.279 0.000 0.978 135 F HN 0.100 nan 8.300 nan 0.000 0.474 136 A N 0.166 123.356 122.820 0.616 0.000 1.883 136 A HA -0.206 4.114 4.320 -0.001 0.000 0.217 136 A C 2.078 179.864 177.584 0.336 0.000 1.186 136 A CA 1.855 54.161 52.037 0.449 0.000 0.624 136 A CB -0.817 18.350 19.000 0.278 0.000 0.822 136 A HN 0.464 nan 8.150 nan 0.000 0.444 137 E N -0.041 120.309 120.200 0.251 0.000 2.153 137 E HA -0.139 4.210 4.350 -0.001 0.000 0.194 137 E C 2.236 178.922 176.600 0.144 0.000 0.988 137 E CA 1.196 57.696 56.400 0.166 0.000 0.811 137 E CB -0.608 29.168 29.700 0.127 0.000 0.746 137 E HN 0.606 nan 8.360 nan 0.000 0.466 138 A N -0.088 122.836 122.820 0.173 0.000 2.015 138 A HA -0.099 4.220 4.320 -0.001 0.000 0.219 138 A C 1.821 179.367 177.584 -0.063 0.000 1.163 138 A CA 0.849 52.947 52.037 0.101 0.000 0.646 138 A CB -0.533 18.528 19.000 0.101 0.000 0.806 138 A HN 0.156 nan 8.150 nan 0.000 0.448 139 F N -0.326 119.617 119.950 -0.011 0.000 2.698 139 F HA 0.125 4.651 4.527 -0.001 0.000 0.295 139 F C 2.131 177.843 175.800 -0.146 0.000 1.124 139 F CA 0.718 58.630 58.000 -0.148 0.000 1.426 139 F CB 0.115 39.170 39.000 0.092 0.000 1.120 139 F HN 0.073 nan 8.300 nan 0.000 0.583 140 K N 0.580 121.044 120.400 0.107 0.000 2.009 140 K HA -0.141 4.179 4.320 -0.001 0.000 0.210 140 K C -0.679 175.897 176.600 -0.042 0.000 1.049 140 K CA 1.588 57.906 56.287 0.052 0.000 0.929 140 K CB -1.449 31.087 32.500 0.060 0.000 0.714 140 K HN 0.182 nan 8.250 nan 0.000 0.440 141 P HA 0.026 nan 4.420 nan 0.000 0.247 141 P C -0.341 176.827 177.300 -0.219 0.000 1.225 141 P CA 0.531 63.557 63.100 -0.123 0.000 0.768 141 P CB 0.158 31.795 31.700 -0.105 0.000 1.020 142 V N 0.773 120.488 119.914 -0.331 0.000 2.667 142 V HA 0.420 4.539 4.120 -0.001 0.000 0.308 142 V C -0.027 175.765 176.094 -0.504 0.000 1.048 142 V CA -0.671 61.294 62.300 -0.558 0.000 0.928 142 V CB 1.731 32.924 31.823 -1.050 0.000 1.004 142 V HN 0.003 nan 8.190 nan 0.000 0.444 143 N N 1.793 120.161 118.700 -0.553 0.000 2.238 143 N HA 0.556 5.296 4.740 -0.001 0.000 0.302 143 N C -1.526 173.684 175.510 -0.501 0.000 1.072 143 N CA -0.512 52.315 53.050 -0.372 0.000 0.792 143 N CB 1.493 39.880 38.487 -0.167 0.000 1.425 143 N HN 0.431 nan 8.380 nan 0.000 0.478 144 F N 3.480 123.417 119.950 -0.021 0.000 2.366 144 F HA 0.430 4.957 4.527 -0.001 0.000 0.357 144 F C -1.812 173.983 175.800 -0.009 0.000 1.107 144 F CA -1.729 56.255 58.000 -0.026 0.000 1.208 144 F CB 1.161 40.134 39.000 -0.045 0.000 1.464 144 F HN 0.298 nan 8.300 nan 0.000 0.501 145 P HA 0.065 nan 4.420 nan 0.000 0.271 145 P C -2.559 174.793 177.300 0.086 0.000 1.244 145 P CA -1.331 61.815 63.100 0.077 0.000 0.793 145 P CB -0.219 31.502 31.700 0.035 0.000 0.984 146 P HA 0.066 nan 4.420 nan 0.000 0.268 146 P C 1.006 178.325 177.300 0.033 0.000 1.204 146 P CA 1.111 64.231 63.100 0.033 0.000 0.768 146 P CB -0.046 31.660 31.700 0.008 0.000 0.842 147 G N 1.617 110.433 108.800 0.027 0.000 2.308 147 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.221 147 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.221 147 G C 0.458 175.378 174.900 0.034 0.000 1.032 147 G CA 0.070 45.181 45.100 0.019 0.000 0.623 147 G HN 0.842 nan 8.290 nan 0.000 0.506 148 A N 0.152 123.021 122.820 0.082 0.000 2.448 148 A HA 0.670 4.989 4.320 -0.001 0.000 0.239 148 A C 0.658 178.321 177.584 0.131 0.000 1.080 148 A CA 1.600 53.730 52.037 0.156 0.000 0.779 148 A CB 0.338 19.493 19.000 0.258 0.000 1.026 148 A HN 1.417 nan 8.150 nan 0.000 0.499 149 S N -1.163 114.632 115.700 0.158 0.000 2.588 149 S HA 0.596 5.065 4.470 -0.001 0.000 0.275 149 S C -1.008 173.615 174.600 0.038 0.000 1.130 149 S CA -0.493 57.663 58.200 -0.073 0.000 0.855 149 S CB 1.740 64.766 63.200 -0.289 0.000 1.116 149 S HN 1.394 nan 8.310 nan 0.000 0.472 150 V N 2.217 121.968 119.914 -0.271 0.000 2.540 150 V HA 0.734 4.854 4.120 -0.001 0.000 0.302 150 V C -2.026 173.760 176.094 -0.513 0.000 1.035 150 V CA -0.629 61.550 62.300 -0.202 0.000 0.873 150 V CB 1.000 32.697 31.823 -0.211 0.000 0.992 150 V HN 0.772 nan 8.190 nan 0.000 0.428 151 F N 6.463 126.205 119.950 -0.348 0.000 2.449 151 F HA 0.589 5.115 4.527 -0.001 0.000 0.342 151 F C -0.693 174.908 175.800 -0.330 0.000 1.127 151 F CA -0.448 57.402 58.000 -0.251 0.000 0.975 151 F CB 1.685 40.564 39.000 -0.202 0.000 1.146 151 F HN 0.440 nan 8.300 nan 0.000 0.444 152 Y N 2.741 123.123 120.300 0.137 0.000 2.342 152 Y HA 0.423 4.972 4.550 -0.001 0.000 0.338 152 Y C 0.266 176.224 175.900 0.096 0.000 0.965 152 Y CA -0.769 57.400 58.100 0.115 0.000 1.159 152 Y CB 1.153 39.708 38.460 0.159 0.000 1.157 152 Y HN 0.412 nan 8.280 nan 0.000 0.486 153 R N 3.615 124.230 120.500 0.191 0.000 2.215 153 R HA 0.194 4.534 4.340 -0.001 0.000 0.337 153 R C -0.711 175.678 176.300 0.149 0.000 1.010 153 R CA -0.464 55.717 56.100 0.135 0.000 0.871 153 R CB 0.637 30.983 30.300 0.077 0.000 1.134 153 R HN 0.730 nan 8.270 nan 0.000 0.477 154 Q N 3.305 123.195 119.800 0.149 0.000 2.406 154 Q HA 0.104 4.444 4.340 -0.001 0.000 0.242 154 Q C -0.904 175.161 176.000 0.108 0.000 1.036 154 Q CA -0.142 55.734 55.803 0.123 0.000 0.904 154 Q CB 1.231 30.028 28.738 0.097 0.000 1.244 154 Q HN 0.541 nan 8.270 nan 0.000 0.478 155 S N 4.569 120.324 115.700 0.092 0.000 2.545 155 S HA 0.317 4.786 4.470 -0.001 0.000 0.275 155 S C -1.564 173.061 174.600 0.043 0.000 1.299 155 S CA -1.412 56.835 58.200 0.078 0.000 1.048 155 S CB 0.894 64.135 63.200 0.068 0.000 0.938 155 S HN 0.620 nan 8.310 nan 0.000 0.496 156 P HA 0.061 nan 4.420 nan 0.000 0.242 156 P C -0.103 177.197 177.300 -0.001 0.000 1.197 156 P CA 0.502 63.591 63.100 -0.019 0.000 0.765 156 P CB 0.045 31.723 31.700 -0.038 0.000 0.936 157 D N 0.065 120.477 120.400 0.020 0.000 2.319 157 D HA 0.159 4.799 4.640 -0.001 0.000 0.230 157 D C 1.423 177.739 176.300 0.026 0.000 1.094 157 D CA 0.452 54.465 54.000 0.022 0.000 0.856 157 D CB -0.456 40.360 40.800 0.028 0.000 0.915 157 D HN 0.171 nan 8.370 nan 0.000 0.517 158 G N 1.122 109.939 108.800 0.028 0.000 2.171 158 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.238 158 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.238 158 G C 0.126 175.057 174.900 0.052 0.000 1.039 158 G CA -0.238 44.884 45.100 0.037 0.000 0.759 158 G HN 0.362 nan 8.290 nan 0.000 0.501 159 I N -0.615 119.991 120.570 0.059 0.000 2.647 159 I HA 0.618 4.787 4.170 -0.001 0.000 0.295 159 I C -0.560 175.613 176.117 0.093 0.000 1.078 159 I CA -1.311 60.032 61.300 0.072 0.000 1.048 159 I CB 2.081 40.117 38.000 0.058 0.000 1.239 159 I HN 0.048 nan 8.210 nan 0.000 0.421 160 L N 4.747 126.041 121.223 0.118 0.000 2.342 160 L HA 0.726 5.066 4.340 -0.001 0.000 0.276 160 L C -0.118 176.826 176.870 0.124 0.000 0.997 160 L CA 0.051 54.984 54.840 0.155 0.000 0.838 160 L CB 1.356 43.555 42.059 0.233 0.000 1.224 160 L HN 0.621 nan 8.230 nan 0.000 0.416 161 G N 5.960 114.814 108.800 0.089 0.000 2.332 161 G HA2 0.567 4.526 3.960 -0.001 0.000 0.310 161 G HA3 0.567 4.526 3.960 -0.001 0.000 0.310 161 G C -1.050 173.821 174.900 -0.049 0.000 1.123 161 G CA -0.535 44.573 45.100 0.014 0.000 0.873 161 G HN 0.581 nan 8.290 nan 0.000 0.460 162 L N 1.834 122.952 121.223 -0.175 0.000 2.322 162 L HA 0.574 4.913 4.340 -0.001 0.000 0.281 162 L C 0.020 176.485 176.870 -0.675 0.000 1.014 162 L CA -0.530 54.046 54.840 -0.440 0.000 0.815 162 L CB 2.010 43.770 42.059 -0.500 0.000 1.247 162 L HN 0.417 nan 8.230 nan 0.000 0.421 163 S N 2.186 117.399 115.700 -0.812 0.000 2.549 163 S HA 0.743 5.212 4.470 -0.001 0.000 0.280 163 S C -1.039 173.056 174.600 -0.841 0.000 1.109 163 S CA -0.516 57.258 58.200 -0.710 0.000 0.905 163 S CB 1.660 64.682 63.200 -0.296 0.000 1.081 163 S HN 0.296 nan 8.310 nan 0.000 0.477 164 F N 1.155 121.092 119.950 -0.022 0.000 2.529 164 F HA 0.668 5.194 4.527 -0.001 0.000 0.320 164 F C 0.427 176.265 175.800 0.064 0.000 1.118 164 F CA -0.663 57.353 58.000 0.028 0.000 0.915 164 F CB 2.015 40.945 39.000 -0.117 0.000 1.161 164 F HN 0.483 nan 8.300 nan 0.000 0.445 165 S N 2.819 118.708 115.700 0.314 0.000 2.542 165 S HA 0.534 5.004 4.470 -0.001 0.000 0.293 165 S C -2.227 172.470 174.600 0.160 0.000 1.089 165 S CA -1.787 56.541 58.200 0.214 0.000 0.961 165 S CB 1.941 65.323 63.200 0.304 0.000 1.062 165 S HN 0.298 nan 8.310 nan 0.000 0.483 166 P HA 0.072 nan 4.420 nan 0.000 0.222 166 P C -0.309 177.029 177.300 0.064 0.000 1.153 166 P CA 0.959 64.093 63.100 0.056 0.000 0.798 166 P CB 0.071 31.786 31.700 0.025 0.000 0.796 167 D N -2.602 117.842 120.400 0.072 0.000 2.707 167 D HA 0.103 4.743 4.640 -0.001 0.000 0.223 167 D C 0.714 177.060 176.300 0.076 0.000 1.208 167 D CA -0.057 53.976 54.000 0.055 0.000 1.081 167 D CB -0.948 39.873 40.800 0.034 0.000 1.216 167 D HN -0.148 nan 8.370 nan 0.000 0.633 168 T N -2.773 111.813 114.554 0.053 0.000 3.105 168 T HA 0.256 4.606 4.350 -0.001 0.000 0.253 168 T C 0.424 175.239 174.700 0.191 0.000 1.047 168 T CA -0.048 62.089 62.100 0.062 0.000 0.944 168 T CB -0.893 67.937 68.868 -0.063 0.000 1.016 168 T HN 0.458 nan 8.240 nan 0.000 0.544 169 S N 1.324 117.106 115.700 0.135 0.000 2.586 169 S HA 0.581 5.050 4.470 -0.001 0.000 0.274 169 S C 0.103 174.654 174.600 -0.081 0.000 1.281 169 S CA -1.005 57.218 58.200 0.038 0.000 1.035 169 S CB 0.336 63.527 63.200 -0.015 0.000 0.962 169 S HN 0.412 nan 8.310 nan 0.000 0.512 170 I N 3.020 123.351 120.570 -0.399 0.000 2.505 170 I HA 0.197 4.367 4.170 -0.001 0.000 0.287 170 I C -2.088 173.742 176.117 -0.479 0.000 1.104 170 I CA -1.860 58.894 61.300 -0.910 0.000 1.387 170 I CB -0.018 37.499 38.000 -0.804 0.000 1.404 170 I HN 0.422 nan 8.210 nan 0.000 0.528 171 P HA -0.045 nan 4.420 nan 0.000 0.267 171 P C 0.672 177.849 177.300 -0.205 0.000 1.200 171 P CA -0.141 62.830 63.100 -0.214 0.000 0.772 171 P CB 0.516 32.121 31.700 -0.158 0.000 0.855 172 E N 2.804 122.923 120.200 -0.135 0.000 2.204 172 E HA -0.108 4.241 4.350 -0.001 0.000 0.194 172 E C -0.195 176.345 176.600 -0.100 0.000 0.989 172 E CA 1.015 57.349 56.400 -0.110 0.000 0.824 172 E CB 0.098 29.752 29.700 -0.077 0.000 0.756 172 E HN 0.380 nan 8.360 nan 0.000 0.477 173 K N 0.667 121.006 120.400 -0.100 0.000 2.375 173 K HA 0.321 4.640 4.320 -0.001 0.000 0.249 173 K C -0.971 175.561 176.600 -0.114 0.000 0.942 173 K CA -0.671 55.563 56.287 -0.088 0.000 0.806 173 K CB 2.278 34.740 32.500 -0.063 0.000 1.227 173 K HN 0.014 nan 8.250 nan 0.000 0.430 174 E N 0.461 120.594 120.200 -0.111 0.000 2.283 174 E HA 0.204 4.553 4.350 -0.001 0.000 0.271 174 E C 0.350 176.871 176.600 -0.131 0.000 1.031 174 E CA -0.322 55.988 56.400 -0.151 0.000 0.868 174 E CB 1.459 31.081 29.700 -0.130 0.000 1.094 174 E HN 0.712 nan 8.360 nan 0.000 0.401 175 A N 2.006 124.711 122.820 -0.192 0.000 1.975 175 A HA 0.293 4.612 4.320 -0.001 0.000 0.215 175 A C 0.700 178.248 177.584 -0.061 0.000 1.170 175 A CA 1.229 53.209 52.037 -0.096 0.000 0.656 175 A CB 0.205 19.183 19.000 -0.037 0.000 0.821 175 A HN 0.549 nan 8.150 nan 0.000 0.449 176 A N -1.347 121.412 122.820 -0.102 0.000 2.604 176 A HA 0.652 4.972 4.320 -0.001 0.000 0.295 176 A C -1.472 176.093 177.584 -0.031 0.000 1.067 176 A CA -0.456 51.557 52.037 -0.040 0.000 0.683 176 A CB 0.686 19.683 19.000 -0.005 0.000 1.281 176 A HN 0.266 nan 8.150 nan 0.000 0.407 177 L N 2.105 123.335 121.223 0.011 0.000 2.342 177 L HA 0.480 4.820 4.340 -0.001 0.000 0.276 177 L C -0.994 175.915 176.870 0.065 0.000 0.997 177 L CA -0.218 54.641 54.840 0.031 0.000 0.838 177 L CB 1.439 43.512 42.059 0.023 0.000 1.224 177 L HN 0.606 nan 8.230 nan 0.000 0.416 178 I N 3.263 123.893 120.570 0.099 0.000 2.291 178 I HA 0.143 4.312 4.170 -0.001 0.000 0.290 178 I C 0.230 176.412 176.117 0.110 0.000 1.050 178 I CA -0.227 61.152 61.300 0.132 0.000 1.245 178 I CB 0.842 38.971 38.000 0.215 0.000 1.405 178 I HN 0.585 nan 8.210 nan 0.000 0.478 179 E N 6.673 126.924 120.200 0.084 0.000 1.924 179 E HA 0.195 4.544 4.350 -0.001 0.000 0.261 179 E C -0.464 176.174 176.600 0.064 0.000 1.088 179 E CA -0.185 56.255 56.400 0.066 0.000 0.909 179 E CB 0.287 30.017 29.700 0.049 0.000 1.112 179 E HN 0.429 nan 8.360 nan 0.000 0.425 180 N N 2.908 121.652 118.700 0.072 0.000 2.648 180 N HA 0.000 4.740 4.740 -0.001 0.000 0.272 180 N C 0.242 175.792 175.510 0.067 0.000 1.118 180 N CA -0.230 52.859 53.050 0.065 0.000 0.973 180 N CB 1.408 39.940 38.487 0.074 0.000 1.565 180 N HN 0.076 nan 8.380 nan 0.000 0.542 181 K N 3.367 123.797 120.400 0.051 0.000 2.009 181 K HA 0.031 4.350 4.320 -0.001 0.000 0.210 181 K C 1.767 178.401 176.600 0.058 0.000 1.049 181 K CA 2.366 58.681 56.287 0.047 0.000 0.929 181 K CB -0.462 32.059 32.500 0.034 0.000 0.714 181 K HN 0.595 nan 8.250 nan 0.000 0.440 182 A N -0.075 122.782 122.820 0.063 0.000 1.908 182 A HA -0.120 4.200 4.320 -0.001 0.000 0.218 182 A C 2.373 180.018 177.584 0.103 0.000 1.181 182 A CA 2.004 54.091 52.037 0.082 0.000 0.627 182 A CB -0.789 18.257 19.000 0.077 0.000 0.818 182 A HN 0.150 nan 8.150 nan 0.000 0.445 183 V N 0.965 120.939 119.914 0.100 0.000 2.548 183 V HA -0.206 3.913 4.120 -0.001 0.000 0.249 183 V C 2.931 179.090 176.094 0.108 0.000 1.055 183 V CA 2.109 64.473 62.300 0.107 0.000 1.065 183 V CB -0.803 31.094 31.823 0.124 0.000 0.681 183 V HN 0.836 nan 8.190 nan 0.000 0.462 184 S N 1.285 117.048 115.700 0.105 0.000 2.420 184 S HA -0.201 4.268 4.470 -0.001 0.000 0.237 184 S C 1.882 176.525 174.600 0.071 0.000 1.023 184 S CA 1.823 60.085 58.200 0.104 0.000 0.991 184 S CB -0.502 62.748 63.200 0.083 0.000 0.792 184 S HN 0.743 nan 8.310 nan 0.000 0.488 185 S N 0.295 116.021 115.700 0.043 0.000 2.523 185 S HA 0.601 5.071 4.470 -0.001 0.000 0.217 185 S C 1.814 176.381 174.600 -0.056 0.000 0.996 185 S CA 0.181 58.379 58.200 -0.003 0.000 0.921 185 S CB -0.057 63.139 63.200 -0.007 0.000 0.829 185 S HN 0.685 nan 8.310 nan 0.000 0.495 186 A N 2.209 125.013 122.820 -0.026 0.000 1.883 186 A HA 0.022 4.341 4.320 -0.001 0.000 0.217 186 A C 2.259 179.736 177.584 -0.179 0.000 1.186 186 A CA 1.926 53.907 52.037 -0.094 0.000 0.624 186 A CB -1.250 17.758 19.000 0.013 0.000 0.822 186 A HN 0.433 nan 8.150 nan 0.000 0.444 187 V N -0.331 119.496 119.914 -0.145 0.000 2.255 187 V HA -0.258 3.861 4.120 -0.001 0.000 0.247 187 V C 2.496 178.459 176.094 -0.219 0.000 1.051 187 V CA 2.093 64.255 62.300 -0.228 0.000 1.018 187 V CB -0.866 30.749 31.823 -0.347 0.000 0.641 187 V HN 0.581 nan 8.190 nan 0.000 0.445 188 L N 0.343 121.469 121.223 -0.163 0.000 2.083 188 L HA -0.144 4.196 4.340 -0.001 0.000 0.209 188 L C 2.383 179.159 176.870 -0.157 0.000 1.083 188 L CA 2.225 56.987 54.840 -0.129 0.000 0.752 188 L CB -0.780 41.235 42.059 -0.072 0.000 0.899 188 L HN 0.441 nan 8.230 nan 0.000 0.433 189 E N -0.560 119.512 120.200 -0.214 0.000 2.085 189 E HA -0.232 4.117 4.350 -0.001 0.000 0.194 189 E C 2.055 178.496 176.600 -0.265 0.000 0.994 189 E CA 1.925 58.147 56.400 -0.296 0.000 0.801 189 E CB -0.401 28.948 29.700 -0.586 0.000 0.743 189 E HN 0.642 nan 8.360 nan 0.000 0.453 190 T N -2.271 112.136 114.554 -0.245 0.000 3.113 190 T HA -0.039 4.311 4.350 -0.001 0.000 0.263 190 T C 1.668 176.283 174.700 -0.142 0.000 1.143 190 T CA 1.101 63.096 62.100 -0.175 0.000 1.090 190 T CB -0.135 68.634 68.868 -0.165 0.000 0.922 190 T HN 0.143 nan 8.240 nan 0.000 0.521 191 M N 0.290 119.803 119.600 -0.145 0.000 2.657 191 M HA 0.428 4.908 4.480 -0.001 0.000 0.262 191 M C 1.799 178.019 176.300 -0.133 0.000 1.213 191 M CA 0.688 55.916 55.300 -0.120 0.000 1.182 191 M CB 0.383 32.921 32.600 -0.104 0.000 1.303 191 M HN 0.371 nan 8.290 nan 0.000 0.501 192 I N -3.303 117.180 120.570 -0.145 0.000 4.442 192 I HA 0.466 4.636 4.170 -0.001 0.000 0.331 192 I C 0.788 176.772 176.117 -0.221 0.000 1.364 192 I CA -0.644 60.545 61.300 -0.186 0.000 1.207 192 I CB -0.201 37.747 38.000 -0.088 0.000 1.298 192 I HN -0.014 nan 8.210 nan 0.000 0.463 193 G N 1.209 109.901 108.800 -0.181 0.000 2.653 193 G HA2 0.056 4.016 3.960 -0.001 0.000 0.265 193 G HA3 0.056 4.016 3.960 -0.001 0.000 0.265 193 G C 0.592 175.364 174.900 -0.214 0.000 1.237 193 G CA 0.174 45.171 45.100 -0.173 0.000 0.946 193 G HN 0.439 nan 8.290 nan 0.000 0.522 194 E N -1.007 119.048 120.200 -0.243 0.000 2.130 194 E HA -0.220 4.130 4.350 -0.001 0.000 0.196 194 E C 1.302 177.681 176.600 -0.367 0.000 0.998 194 E CA 1.134 57.327 56.400 -0.346 0.000 0.806 194 E CB -0.057 29.360 29.700 -0.472 0.000 0.738 194 E HN 0.569 nan 8.360 nan 0.000 0.459 195 H N -0.641 118.392 119.070 -0.061 0.000 2.526 195 H HA 0.313 4.869 4.556 -0.001 0.000 0.274 195 H C -0.032 175.247 175.328 -0.081 0.000 0.999 195 H CA 0.503 56.517 56.048 -0.057 0.000 1.157 195 H CB 0.118 29.864 29.762 -0.027 0.000 1.407 195 H HN 0.114 nan 8.280 nan 0.000 0.568 196 A N 1.047 123.842 122.820 -0.041 0.000 2.454 196 A HA 0.242 4.561 4.320 -0.001 0.000 0.260 196 A C 1.380 178.918 177.584 -0.077 0.000 1.106 196 A CA -0.198 51.794 52.037 -0.074 0.000 0.780 196 A CB 0.485 19.410 19.000 -0.125 0.000 1.044 196 A HN 0.128 nan 8.150 nan 0.000 0.498 197 V N 2.515 122.391 119.914 -0.063 0.000 2.446 197 V HA -0.060 4.059 4.120 -0.001 0.000 0.244 197 V C 1.356 177.397 176.094 -0.088 0.000 1.039 197 V CA 1.543 63.804 62.300 -0.065 0.000 1.045 197 V CB -0.510 31.282 31.823 -0.052 0.000 0.681 197 V HN 0.772 nan 8.190 nan 0.000 0.459 198 S N 2.803 118.448 115.700 -0.091 0.000 2.481 198 S HA 0.126 4.595 4.470 -0.001 0.000 0.282 198 S C -1.164 173.367 174.600 -0.116 0.000 1.243 198 S CA -0.387 57.751 58.200 -0.104 0.000 1.078 198 S CB 0.834 63.981 63.200 -0.088 0.000 0.916 198 S HN 0.450 nan 8.310 nan 0.000 0.495 199 P HA 0.079 nan 4.420 nan 0.000 0.261 199 P C 0.436 177.674 177.300 -0.102 0.000 1.268 199 P CA 0.131 63.156 63.100 -0.125 0.000 0.833 199 P CB 0.212 31.846 31.700 -0.110 0.000 1.231 200 D N 1.214 121.559 120.400 -0.092 0.000 2.104 200 D HA -0.207 4.432 4.640 -0.001 0.000 0.194 200 D C 1.954 178.215 176.300 -0.065 0.000 0.994 200 D CA 1.204 55.161 54.000 -0.073 0.000 0.830 200 D CB -1.281 39.476 40.800 -0.071 0.000 0.959 200 D HN 0.201 nan 8.370 nan 0.000 0.452 201 L N -0.172 121.004 121.223 -0.077 0.000 2.056 201 L HA -0.078 4.262 4.340 -0.001 0.000 0.207 201 L C 2.675 179.532 176.870 -0.022 0.000 1.078 201 L CA 1.218 56.019 54.840 -0.065 0.000 0.749 201 L CB -0.398 41.612 42.059 -0.080 0.000 0.901 201 L HN -0.015 nan 8.230 nan 0.000 0.433 202 K N 0.048 120.402 120.400 -0.076 0.000 2.063 202 K HA -0.180 4.140 4.320 -0.001 0.000 0.208 202 K C 2.257 178.925 176.600 0.113 0.000 1.048 202 K CA 1.361 57.606 56.287 -0.071 0.000 0.928 202 K CB -0.165 32.081 32.500 -0.425 0.000 0.713 202 K HN 0.281 nan 8.250 nan 0.000 0.442 203 R N 0.331 120.847 120.500 0.027 0.000 2.081 203 R HA -0.100 4.240 4.340 -0.001 0.000 0.235 203 R C 2.581 178.917 176.300 0.061 0.000 1.131 203 R CA 1.460 57.587 56.100 0.045 0.000 0.960 203 R CB -0.593 29.706 30.300 -0.002 0.000 0.856 203 R HN 0.246 nan 8.270 nan 0.000 0.436 204 C N 0.852 120.175 119.300 0.038 0.000 2.413 204 C HA -0.091 4.369 4.460 -0.001 0.000 0.276 204 C C 2.631 177.670 174.990 0.081 0.000 1.236 204 C CA 0.646 59.684 59.018 0.033 0.000 1.735 204 C CB -0.926 26.809 27.740 -0.008 0.000 2.031 204 C HN 0.437 nan 8.230 nan 0.000 0.474 205 L N 1.040 122.344 121.223 0.134 0.000 2.012 205 L HA -0.195 4.144 4.340 -0.001 0.000 0.210 205 L C 2.874 179.883 176.870 0.231 0.000 1.073 205 L CA 1.813 56.773 54.840 0.200 0.000 0.748 205 L CB -0.788 41.428 42.059 0.261 0.000 0.891 205 L HN 0.354 nan 8.230 nan 0.000 0.431 206 A N -0.313 122.648 122.820 0.235 0.000 1.972 206 A HA -0.120 4.200 4.320 -0.001 0.000 0.219 206 A C 2.481 180.074 177.584 0.015 0.000 1.169 206 A CA 1.644 53.732 52.037 0.084 0.000 0.635 206 A CB -0.594 18.464 19.000 0.097 0.000 0.810 206 A HN 0.423 nan 8.150 nan 0.000 0.446 207 A N 0.394 123.240 122.820 0.044 0.000 1.897 207 A HA -0.099 4.220 4.320 -0.001 0.000 0.215 207 A C 2.176 179.771 177.584 0.018 0.000 1.181 207 A CA 1.319 53.367 52.037 0.019 0.000 0.620 207 A CB -0.311 18.701 19.000 0.021 0.000 0.821 207 A HN 0.596 nan 8.150 nan 0.000 0.443 208 R N -0.892 119.634 120.500 0.043 0.000 2.290 208 R HA 0.303 4.642 4.340 -0.001 0.000 0.197 208 R C 1.303 177.627 176.300 0.040 0.000 0.913 208 R CA -0.094 56.030 56.100 0.040 0.000 1.040 208 R CB -0.186 30.151 30.300 0.063 0.000 0.992 208 R HN 0.293 nan 8.270 nan 0.000 0.500 209 L N 1.702 122.966 121.223 0.069 0.000 2.095 209 L HA 0.060 4.400 4.340 -0.001 0.000 0.204 209 L C -0.591 176.285 176.870 0.011 0.000 1.080 209 L CA 1.305 56.193 54.840 0.081 0.000 0.759 209 L CB -1.599 40.587 42.059 0.211 0.000 0.914 209 L HN -0.036 nan 8.230 nan 0.000 0.439 210 P HA -0.186 nan 4.420 nan 0.000 0.216 210 P C 1.640 178.923 177.300 -0.028 0.000 1.157 210 P CA 2.073 65.153 63.100 -0.034 0.000 0.880 210 P CB 0.030 31.699 31.700 -0.052 0.000 0.791 211 A N -0.961 121.839 122.820 -0.033 0.000 1.940 211 A HA -0.175 4.145 4.320 -0.001 0.000 0.219 211 A C 2.198 179.747 177.584 -0.059 0.000 1.176 211 A CA 1.517 53.531 52.037 -0.040 0.000 0.631 211 A CB -1.583 17.395 19.000 -0.037 0.000 0.814 211 A HN 0.128 nan 8.150 nan 0.000 0.446 212 L N -0.925 120.246 121.223 -0.087 0.000 2.095 212 L HA -0.083 4.256 4.340 -0.001 0.000 0.204 212 L C 2.478 179.295 176.870 -0.088 0.000 1.080 212 L CA 0.768 55.524 54.840 -0.139 0.000 0.759 212 L CB -0.569 41.324 42.059 -0.278 0.000 0.914 212 L HN 0.346 nan 8.230 nan 0.000 0.439 213 L N -0.128 121.071 121.223 -0.039 0.000 2.093 213 L HA -0.141 4.198 4.340 -0.001 0.000 0.208 213 L C 1.507 178.376 176.870 -0.002 0.000 1.085 213 L CA 0.844 55.687 54.840 0.004 0.000 0.755 213 L CB -0.528 41.567 42.059 0.060 0.000 0.904 213 L HN 0.357 nan 8.230 nan 0.000 0.435 214 N N 0.154 118.846 118.700 -0.012 0.000 2.421 214 N HA -0.015 4.725 4.740 -0.001 0.000 0.201 214 N C 0.419 175.917 175.510 -0.019 0.000 1.198 214 N CA 0.279 53.322 53.050 -0.012 0.000 0.838 214 N CB 0.024 38.502 38.487 -0.014 0.000 1.011 214 N HN 0.365 nan 8.380 nan 0.000 0.463 215 E N 0.000 120.184 120.200 -0.027 0.000 2.725 215 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 215 E CA 0.000 56.382 56.400 -0.030 0.000 0.976 215 E CB 0.000 29.672 29.700 -0.047 0.000 0.812 215 E HN 0.000 nan 8.360 nan 0.000 0.440