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 3dc7_1_C DATA FIRST_RESID 18 DATA SEQUENCE HVSFKRPAWL GDSITANNGL ATVHYHDILA ADWDVERSDN LGISGSTIGS DATA SEQUENCE RYDAXAVRYQ AIPEDADFIA VFGGVNDYGR DQPLGQYGDC DXTTFYGALX DATA SEQUENCE XLLTGLQTNW PTVPKLFISA IHIGSDFGGS FSAVTNGLGY RQSDYEAAIA DATA SEQUENCE QXTADYGVPH LSLYRDAGXT FAIPAQAAIY SVDTLHPNNA GHRVIARKLQ DATA SEQUENCE SFLDSHFL 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 18 H HA 0.000 nan 4.556 nan 0.000 0.296 18 H C 0.000 175.262 175.328 -0.111 0.000 0.993 18 H CA 0.000 56.040 56.048 -0.013 0.000 1.023 18 H CB 0.000 29.787 29.762 0.041 0.000 1.292 19 V N 3.248 123.160 119.914 -0.005 0.000 2.655 19 V HA 0.351 4.471 4.120 -0.001 0.000 0.300 19 V C 0.309 176.006 176.094 -0.662 0.000 1.044 19 V CA 0.647 62.751 62.300 -0.326 0.000 1.095 19 V CB 0.927 32.589 31.823 -0.268 0.000 0.952 19 V HN 0.789 nan 8.190 nan 0.000 0.485 20 S N 4.487 119.498 115.700 -1.149 0.000 2.579 20 S HA 0.858 5.327 4.470 -0.001 0.000 0.272 20 S C -1.328 172.210 174.600 -1.769 0.000 1.141 20 S CA -0.749 56.390 58.200 -1.769 0.000 0.843 20 S CB 1.914 64.548 63.200 -0.943 0.000 1.122 20 S HN 0.279 nan 8.310 nan 0.000 0.468 21 F N 0.330 119.557 119.950 -1.206 0.000 2.588 21 F HA 0.630 5.156 4.527 -0.001 0.000 0.314 21 F C 0.947 176.667 175.800 -0.133 0.000 1.069 21 F CA -0.937 56.729 58.000 -0.557 0.000 0.931 21 F CB 2.410 41.046 39.000 -0.607 0.000 1.260 21 F HN 0.615 nan 8.300 nan 0.000 0.465 22 K N 0.180 120.673 120.400 0.154 0.000 2.308 22 K HA 0.261 4.580 4.320 -0.001 0.000 0.197 22 K C 0.191 176.906 176.600 0.191 0.000 1.049 22 K CA 0.595 56.978 56.287 0.159 0.000 0.991 22 K CB 0.377 32.934 32.500 0.095 0.000 0.836 22 K HN 0.377 nan 8.250 nan 0.000 0.500 23 R N 0.996 121.605 120.500 0.181 0.000 2.674 23 R HA 0.200 4.539 4.340 -0.001 0.000 0.270 23 R C -2.725 173.623 176.300 0.080 0.000 1.492 23 R CA -1.418 54.762 56.100 0.133 0.000 1.624 23 R CB 1.136 31.490 30.300 0.090 0.000 1.307 23 R HN 0.031 nan 8.270 nan 0.000 0.683 24 P HA 0.148 nan 4.420 nan 0.000 0.275 24 P C -0.781 176.276 177.300 -0.405 0.000 1.228 24 P CA -0.168 62.869 63.100 -0.106 0.000 0.786 24 P CB 1.497 33.242 31.700 0.074 0.000 0.927 25 A N 2.605 125.019 122.820 -0.677 0.000 2.343 25 A HA 0.613 4.932 4.320 -0.001 0.000 0.316 25 A C -1.608 175.536 177.584 -0.735 0.000 1.104 25 A CA -0.618 51.080 52.037 -0.565 0.000 0.768 25 A CB 0.706 19.456 19.000 -0.417 0.000 1.213 25 A HN 0.504 nan 8.150 nan 0.000 0.456 26 W N 2.967 124.175 121.300 -0.153 0.000 2.338 26 W HA 0.515 5.175 4.660 -0.001 0.000 0.315 26 W C -0.394 176.050 176.519 -0.125 0.000 1.005 26 W CA -0.359 56.910 57.345 -0.126 0.000 1.380 26 W CB 1.280 30.608 29.460 -0.220 0.000 1.235 26 W HN 0.486 nan 8.180 nan 0.000 0.409 27 L N 4.484 125.735 121.223 0.047 0.000 2.257 27 L HA 0.834 5.174 4.340 -0.001 0.000 0.290 27 L C 0.468 177.376 176.870 0.063 0.000 1.044 27 L CA 0.315 55.160 54.840 0.009 0.000 0.810 27 L CB 0.581 42.600 42.059 -0.067 0.000 1.193 27 L HN 0.675 nan 8.230 nan 0.000 0.425 28 G N 3.198 112.034 108.800 0.059 0.000 2.494 28 G HA2 0.306 4.266 3.960 -0.001 0.000 0.308 28 G HA3 0.306 4.266 3.960 -0.001 0.000 0.308 28 G C -1.649 173.264 174.900 0.023 0.000 1.263 28 G CA -0.117 45.018 45.100 0.058 0.000 0.840 28 G HN 0.560 nan 8.290 nan 0.000 0.479 29 D N -1.183 119.208 120.400 -0.015 0.000 2.443 29 D HA 0.401 5.040 4.640 -0.001 0.000 0.249 29 D C 1.887 178.153 176.300 -0.057 0.000 1.218 29 D CA 0.665 54.656 54.000 -0.016 0.000 1.108 29 D CB -0.252 40.552 40.800 0.008 0.000 1.197 29 D HN 0.301 nan 8.370 nan 0.000 0.600 30 S N -0.687 114.990 115.700 -0.038 0.000 2.399 30 S HA -0.079 4.391 4.470 -0.001 0.000 0.231 30 S C 2.026 176.603 174.600 -0.038 0.000 1.022 30 S CA 0.670 58.861 58.200 -0.016 0.000 0.983 30 S CB -0.694 62.556 63.200 0.083 0.000 0.803 30 S HN 0.410 nan 8.310 nan 0.000 0.480 31 I N 1.537 122.056 120.570 -0.085 0.000 2.756 31 I HA -0.097 4.073 4.170 -0.001 0.000 0.262 31 I C 1.966 177.985 176.117 -0.164 0.000 1.225 31 I CA 0.939 62.187 61.300 -0.087 0.000 1.472 31 I CB -0.417 37.363 38.000 -0.365 0.000 1.094 31 I HN 0.300 nan 8.210 nan 0.000 0.454 32 T N -0.018 114.396 114.554 -0.233 0.000 3.056 32 T HA 0.293 4.643 4.350 -0.001 0.000 0.241 32 T C 1.011 175.513 174.700 -0.329 0.000 1.006 32 T CA 0.166 62.144 62.100 -0.203 0.000 1.115 32 T CB 0.045 68.909 68.868 -0.005 0.000 0.939 32 T HN 0.279 nan 8.240 nan 0.000 0.462 33 A N 3.435 126.112 122.820 -0.239 0.000 2.540 33 A HA 0.166 4.485 4.320 -0.001 0.000 0.239 33 A C 0.701 178.221 177.584 -0.107 0.000 1.061 33 A CA -0.272 51.683 52.037 -0.136 0.000 0.758 33 A CB -0.321 18.638 19.000 -0.068 0.000 0.991 33 A HN 0.687 nan 8.150 nan 0.000 0.502 34 N N 1.524 120.233 118.700 0.014 0.000 3.091 34 N HA 0.038 4.777 4.740 -0.001 0.000 0.301 34 N C -0.141 175.413 175.510 0.073 0.000 1.325 34 N CA -0.133 52.993 53.050 0.127 0.000 1.143 34 N CB 0.060 38.605 38.487 0.097 0.000 1.450 34 N HN 0.562 nan 8.380 nan 0.000 0.542 35 N N -0.183 118.557 118.700 0.067 0.000 2.301 35 N HA 0.213 4.953 4.740 -0.001 0.000 0.247 35 N C -0.233 175.274 175.510 -0.004 0.000 1.347 35 N CA -0.195 52.865 53.050 0.016 0.000 0.844 35 N CB 1.085 39.573 38.487 0.001 0.000 1.332 35 N HN 0.513 nan 8.380 nan 0.000 0.494 36 G N -0.524 108.278 108.800 0.003 0.000 2.929 36 G HA2 0.155 4.115 3.960 -0.001 0.000 0.123 36 G HA3 0.155 4.115 3.960 -0.001 0.000 0.123 36 G C 0.045 174.908 174.900 -0.063 0.000 1.212 36 G CA -0.256 44.818 45.100 -0.044 0.000 1.238 36 G HN 0.030 nan 8.290 nan 0.000 0.617 37 L N 1.438 122.604 121.223 -0.095 0.000 2.141 37 L HA 0.434 4.773 4.340 -0.001 0.000 0.209 37 L C 1.666 178.497 176.870 -0.064 0.000 1.094 37 L CA 1.814 56.597 54.840 -0.095 0.000 0.763 37 L CB -0.856 41.110 42.059 -0.156 0.000 0.908 37 L HN 0.511 nan 8.230 nan 0.000 0.437 38 A N -0.525 122.267 122.820 -0.047 0.000 2.304 38 A HA 0.519 4.839 4.320 -0.001 0.000 0.323 38 A C 1.140 178.521 177.584 -0.339 0.000 1.195 38 A CA 0.071 52.037 52.037 -0.118 0.000 0.826 38 A CB 0.435 19.447 19.000 0.021 0.000 1.184 38 A HN 0.308 nan 8.150 nan 0.000 0.496 39 T N -0.536 113.839 114.554 -0.298 0.000 3.014 39 T HA 0.116 4.465 4.350 -0.001 0.000 0.263 39 T C 0.389 174.800 174.700 -0.481 0.000 1.078 39 T CA 0.919 62.826 62.100 -0.322 0.000 1.135 39 T CB -0.233 68.519 68.868 -0.192 0.000 0.895 39 T HN 0.355 nan 8.240 nan 0.000 0.480 40 V N 2.914 122.502 119.914 -0.543 0.000 2.407 40 V HA 0.404 4.523 4.120 -0.001 0.000 0.291 40 V C -0.688 174.902 176.094 -0.839 0.000 1.018 40 V CA -1.153 60.816 62.300 -0.553 0.000 0.842 40 V CB 1.280 32.925 31.823 -0.297 0.000 0.996 40 V HN 0.463 nan 8.190 nan 0.000 0.426 41 H N 3.574 122.175 119.070 -0.782 0.000 2.508 41 H HA 0.235 4.791 4.556 -0.001 0.000 0.344 41 H C 0.878 175.693 175.328 -0.855 0.000 1.192 41 H CA -0.236 55.081 56.048 -1.219 0.000 1.290 41 H CB 1.290 30.218 29.762 -1.391 0.000 1.571 41 H HN 0.786 nan 8.280 nan 0.000 0.555 42 Y N 1.078 121.222 120.300 -0.259 0.000 2.193 42 Y HA -0.301 4.249 4.550 -0.001 0.000 0.285 42 Y C 2.255 177.906 175.900 -0.415 0.000 1.166 42 Y CA 2.078 60.095 58.100 -0.139 0.000 1.181 42 Y CB -0.882 37.635 38.460 0.095 0.000 0.976 42 Y HN 0.707 nan 8.280 nan 0.000 0.520 43 H N -1.573 116.663 119.070 -1.390 0.000 2.502 43 H HA 0.034 4.590 4.556 -0.001 0.000 0.283 43 H C 1.270 176.111 175.328 -0.811 0.000 1.015 43 H CA 0.993 56.141 56.048 -1.500 0.000 1.298 43 H CB -0.690 27.568 29.762 -2.507 0.000 1.411 43 H HN 0.354 nan 8.280 nan 0.000 0.556 44 D N 1.033 120.992 120.400 -0.736 0.000 2.117 44 D HA -0.107 4.532 4.640 -0.001 0.000 0.197 44 D C 2.130 178.250 176.300 -0.300 0.000 0.987 44 D CA 1.404 55.176 54.000 -0.379 0.000 0.829 44 D CB 0.017 40.588 40.800 -0.381 0.000 0.961 44 D HN 0.452 nan 8.370 nan 0.000 0.460 45 I N 0.854 121.231 120.570 -0.322 0.000 2.179 45 I HA -0.247 3.922 4.170 -0.001 0.000 0.242 45 I C 2.458 178.400 176.117 -0.291 0.000 1.088 45 I CA 0.851 62.011 61.300 -0.235 0.000 1.357 45 I CB -0.156 37.746 38.000 -0.163 0.000 1.051 45 I HN -0.048 nan 8.210 nan 0.000 0.409 46 L N 0.182 121.148 121.223 -0.428 0.000 2.156 46 L HA -0.097 4.242 4.340 -0.001 0.000 0.208 46 L C 2.841 179.291 176.870 -0.701 0.000 1.095 46 L CA 0.926 55.308 54.840 -0.764 0.000 0.770 46 L CB -0.782 40.663 42.059 -1.023 0.000 0.914 46 L HN 0.213 nan 8.230 nan 0.000 0.439 47 A N 0.620 123.245 122.820 -0.325 0.000 1.883 47 A HA -0.233 4.086 4.320 -0.001 0.000 0.217 47 A C 2.579 180.151 177.584 -0.021 0.000 1.186 47 A CA 2.021 54.031 52.037 -0.045 0.000 0.624 47 A CB -0.776 18.241 19.000 0.029 0.000 0.822 47 A HN 0.389 nan 8.150 nan 0.000 0.444 48 A N -0.037 122.733 122.820 -0.082 0.000 1.877 48 A HA -0.198 4.122 4.320 -0.001 0.000 0.216 48 A C 1.753 179.326 177.584 -0.019 0.000 1.186 48 A CA 2.018 54.029 52.037 -0.043 0.000 0.620 48 A CB -0.681 18.278 19.000 -0.069 0.000 0.822 48 A HN 0.472 nan 8.150 nan 0.000 0.443 49 D N -1.353 119.000 120.400 -0.079 0.000 2.144 49 D HA -0.132 4.508 4.640 -0.001 0.000 0.200 49 D C 1.410 177.815 176.300 0.175 0.000 0.978 49 D CA 0.894 54.884 54.000 -0.017 0.000 0.833 49 D CB -0.244 40.489 40.800 -0.111 0.000 0.961 49 D HN 0.717 nan 8.370 nan 0.000 0.470 50 W N 1.176 122.489 121.300 0.021 0.000 3.077 50 W HA 0.133 4.793 4.660 -0.001 0.000 0.266 50 W C -0.041 176.495 176.519 0.029 0.000 1.300 50 W CA -0.130 57.228 57.345 0.022 0.000 1.586 50 W CB -0.369 29.127 29.460 0.061 0.000 1.103 50 W HN -0.040 nan 8.180 nan 0.000 0.652 51 D N 0.668 121.207 120.400 0.232 0.000 2.697 51 D HA -0.153 4.487 4.640 -0.001 0.000 0.238 51 D C 0.366 176.770 176.300 0.173 0.000 1.152 51 D CA 0.898 54.990 54.000 0.153 0.000 0.666 51 D CB -1.748 39.117 40.800 0.108 0.000 1.037 51 D HN 0.109 nan 8.370 nan 0.000 0.423 52 V N -2.407 117.641 119.914 0.224 0.000 3.139 52 V HA -0.006 4.113 4.120 -0.001 0.000 0.307 52 V C 1.593 177.780 176.094 0.155 0.000 1.095 52 V CA 0.147 62.588 62.300 0.235 0.000 1.160 52 V CB 0.972 32.980 31.823 0.309 0.000 1.003 52 V HN 0.143 nan 8.190 nan 0.000 0.489 53 E N 1.463 121.746 120.200 0.138 0.000 2.112 53 E HA 0.080 4.430 4.350 -0.001 0.000 0.190 53 E C 0.981 177.642 176.600 0.102 0.000 0.979 53 E CA 0.855 57.316 56.400 0.102 0.000 0.814 53 E CB 0.244 29.996 29.700 0.087 0.000 0.762 53 E HN 0.707 nan 8.360 nan 0.000 0.460 54 R N -0.226 120.349 120.500 0.126 0.000 2.594 54 R HA 0.247 4.586 4.340 -0.001 0.000 0.265 54 R C -1.870 174.527 176.300 0.162 0.000 1.070 54 R CA -0.236 55.934 56.100 0.117 0.000 0.909 54 R CB 2.138 32.492 30.300 0.090 0.000 1.243 54 R HN -0.086 nan 8.270 nan 0.000 0.455 55 S N 2.435 118.235 115.700 0.167 0.000 2.774 55 S HA 0.299 4.768 4.470 -0.001 0.000 0.297 55 S C -1.393 173.319 174.600 0.186 0.000 1.143 55 S CA -0.778 57.574 58.200 0.253 0.000 1.090 55 S CB 0.774 64.162 63.200 0.313 0.000 1.019 55 S HN 0.520 nan 8.310 nan 0.000 0.482 56 D N 3.893 124.378 120.400 0.142 0.000 2.313 56 D HA 0.112 4.752 4.640 -0.001 0.000 0.239 56 D C -0.359 175.996 176.300 0.091 0.000 1.142 56 D CA -0.227 53.815 54.000 0.068 0.000 0.847 56 D CB 0.808 41.609 40.800 0.002 0.000 1.082 56 D HN 0.434 nan 8.370 nan 0.000 0.480 57 N N 3.316 122.026 118.700 0.016 0.000 2.462 57 N HA 0.118 4.858 4.740 -0.001 0.000 0.242 57 N C -0.346 175.141 175.510 -0.039 0.000 1.010 57 N CA -0.303 52.700 53.050 -0.078 0.000 0.939 57 N CB 0.603 38.997 38.487 -0.154 0.000 1.127 57 N HN 0.381 nan 8.380 nan 0.000 0.509 58 L N 2.449 123.660 121.223 -0.021 0.000 3.108 58 L HA 0.400 4.740 4.340 -0.001 0.000 0.251 58 L C 1.056 177.923 176.870 -0.006 0.000 1.315 58 L CA -0.670 54.162 54.840 -0.013 0.000 1.048 58 L CB 0.490 42.538 42.059 -0.019 0.000 1.432 58 L HN 0.444 nan 8.230 nan 0.000 0.543 59 G N 0.953 109.737 108.800 -0.027 0.000 2.353 59 G HA2 0.626 4.585 3.960 -0.001 0.000 0.284 59 G HA3 0.626 4.585 3.960 -0.001 0.000 0.284 59 G C -0.607 174.283 174.900 -0.016 0.000 1.172 59 G CA -0.179 44.904 45.100 -0.028 0.000 0.854 59 G HN 0.158 nan 8.290 nan 0.000 0.485 60 I N 1.192 121.763 120.570 0.001 0.000 2.499 60 I HA 0.178 4.347 4.170 -0.001 0.000 0.288 60 I C 0.481 176.607 176.117 0.015 0.000 1.048 60 I CA -0.683 60.625 61.300 0.014 0.000 1.062 60 I CB 2.225 40.245 38.000 0.034 0.000 1.238 60 I HN 0.460 nan 8.210 nan 0.000 0.426 61 S N 3.868 119.572 115.700 0.007 0.000 2.546 61 S HA 0.285 4.754 4.470 -0.001 0.000 0.290 61 S C 1.159 175.766 174.600 0.011 0.000 1.290 61 S CA 1.205 59.407 58.200 0.003 0.000 1.069 61 S CB 0.254 63.452 63.200 -0.004 0.000 0.846 61 S HN 1.101 nan 8.310 nan 0.000 0.495 62 G N 3.148 111.949 108.800 0.001 0.000 2.205 62 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.261 62 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.261 62 G C 0.333 175.244 174.900 0.019 0.000 0.980 62 G CA 0.436 45.517 45.100 -0.032 0.000 0.632 62 G HN 1.090 nan 8.290 nan 0.000 0.533 63 S N 1.379 117.126 115.700 0.078 0.000 2.549 63 S HA 0.515 4.985 4.470 -0.001 0.000 0.286 63 S C 0.983 175.684 174.600 0.168 0.000 1.314 63 S CA 1.035 59.319 58.200 0.140 0.000 1.062 63 S CB 0.328 63.591 63.200 0.104 0.000 0.865 63 S HN 1.305 nan 8.310 nan 0.000 0.498 64 T N 2.781 117.473 114.554 0.231 0.000 2.943 64 T HA 0.505 4.854 4.350 -0.001 0.000 0.284 64 T C 1.515 176.352 174.700 0.228 0.000 1.015 64 T CA -0.892 61.352 62.100 0.241 0.000 1.042 64 T CB 0.856 69.894 68.868 0.282 0.000 1.055 64 T HN 0.516 nan 8.240 nan 0.000 0.500 65 I N 0.827 121.565 120.570 0.281 0.000 2.315 65 I HA 0.125 4.294 4.170 -0.001 0.000 0.248 65 I C 1.970 178.200 176.117 0.189 0.000 1.117 65 I CA 0.847 62.287 61.300 0.233 0.000 1.404 65 I CB -0.653 37.499 38.000 0.253 0.000 1.071 65 I HN 0.883 nan 8.210 nan 0.000 0.419 66 G N -0.110 108.839 108.800 0.248 0.000 2.588 66 G HA2 0.117 4.076 3.960 -0.001 0.000 0.278 66 G HA3 0.117 4.076 3.960 -0.001 0.000 0.278 66 G C 1.096 176.075 174.900 0.133 0.000 1.307 66 G CA 0.286 45.499 45.100 0.188 0.000 1.016 66 G HN 0.317 nan 8.290 nan 0.000 0.503 67 S N -0.908 114.845 115.700 0.089 0.000 2.469 67 S HA -0.117 4.352 4.470 -0.001 0.000 0.238 67 S C 2.036 176.622 174.600 -0.025 0.000 0.998 67 S CA 0.920 59.142 58.200 0.038 0.000 0.957 67 S CB -0.217 62.998 63.200 0.025 0.000 0.764 67 S HN 0.593 nan 8.310 nan 0.000 0.514 68 R N 0.019 120.494 120.500 -0.042 0.000 2.073 68 R HA 0.036 4.376 4.340 -0.001 0.000 0.234 68 R C -0.189 175.763 176.300 -0.580 0.000 1.134 68 R CA 1.139 57.062 56.100 -0.295 0.000 0.952 68 R CB -0.191 29.977 30.300 -0.221 0.000 0.850 68 R HN 0.538 nan 8.270 nan 0.000 0.433 69 Y N 0.196 120.541 120.300 0.075 0.000 2.315 69 Y HA 0.149 4.699 4.550 -0.001 0.000 0.324 69 Y C -0.779 175.163 175.900 0.070 0.000 1.062 69 Y CA -1.082 57.060 58.100 0.071 0.000 1.159 69 Y CB 1.429 39.936 38.460 0.079 0.000 1.145 69 Y HN 0.049 nan 8.280 nan 0.000 0.442 70 D N 1.839 122.342 120.400 0.172 0.000 2.802 70 D HA -0.191 4.449 4.640 -0.001 0.000 0.229 70 D C 0.575 176.945 176.300 0.115 0.000 1.203 70 D CA 1.006 55.080 54.000 0.123 0.000 0.712 70 D CB -0.178 40.696 40.800 0.124 0.000 0.973 70 D HN 0.737 nan 8.370 nan 0.000 0.407 74 V N 0.239 120.261 119.914 0.180 0.000 2.908 74 V HA 0.056 4.175 4.120 -0.001 0.000 0.240 74 V C 2.120 178.158 176.094 -0.094 0.000 1.117 74 V CA 1.375 63.700 62.300 0.041 0.000 1.133 74 V CB -0.380 31.456 31.823 0.022 0.000 0.857 74 V HN 0.479 nan 8.190 nan 0.000 0.478 75 R N 0.350 120.853 120.500 0.005 0.000 2.285 75 R HA -0.136 4.204 4.340 -0.001 0.000 0.213 75 R C 2.210 178.490 176.300 -0.034 0.000 1.068 75 R CA 1.485 57.571 56.100 -0.023 0.000 1.004 75 R CB -0.484 29.833 30.300 0.029 0.000 0.873 75 R HN 0.837 nan 8.270 nan 0.000 0.467 76 Y N 0.283 120.599 120.300 0.026 0.000 2.465 76 Y HA -0.155 4.394 4.550 -0.001 0.000 0.289 76 Y C 1.440 177.409 175.900 0.114 0.000 1.150 76 Y CA 0.816 58.923 58.100 0.012 0.000 1.293 76 Y CB -0.460 38.006 38.460 0.010 0.000 0.977 76 Y HN 0.004 nan 8.280 nan 0.000 0.556 77 Q N 0.631 120.134 119.800 -0.494 0.000 2.435 77 Q HA 0.090 4.429 4.340 -0.001 0.000 0.207 77 Q C 2.181 178.166 176.000 -0.024 0.000 0.956 77 Q CA 0.623 56.248 55.803 -0.296 0.000 0.917 77 Q CB -0.034 28.444 28.738 -0.434 0.000 0.997 77 Q HN 0.695 nan 8.270 nan 0.000 0.497 78 A N 0.611 123.417 122.820 -0.022 0.000 2.206 78 A HA 0.059 4.379 4.320 -0.001 0.000 0.211 78 A C 0.812 178.426 177.584 0.051 0.000 1.158 78 A CA -0.067 51.980 52.037 0.017 0.000 0.761 78 A CB -0.210 18.787 19.000 -0.005 0.000 0.801 78 A HN 0.220 nan 8.150 nan 0.000 0.473 79 I N 1.588 122.205 120.570 0.077 0.000 2.668 79 I HA 0.071 4.240 4.170 -0.001 0.000 0.285 79 I C -2.125 174.121 176.117 0.215 0.000 1.168 79 I CA -1.594 59.715 61.300 0.014 0.000 1.424 79 I CB 0.516 38.302 38.000 -0.357 0.000 1.377 79 I HN 0.052 nan 8.210 nan 0.000 0.560 80 P HA -0.089 nan 4.420 nan 0.000 0.262 80 P C 0.778 178.286 177.300 0.347 0.000 1.182 80 P CA 0.066 63.268 63.100 0.170 0.000 0.761 80 P CB 0.492 32.244 31.700 0.086 0.000 0.795 81 E N 2.974 123.343 120.200 0.281 0.000 2.147 81 E HA -0.270 4.080 4.350 -0.001 0.000 0.199 81 E C 0.674 177.444 176.600 0.284 0.000 1.005 81 E CA 1.767 58.310 56.400 0.239 0.000 0.810 81 E CB -0.031 29.710 29.700 0.069 0.000 0.736 81 E HN 0.552 nan 8.360 nan 0.000 0.460 82 D N -0.869 119.654 120.400 0.206 0.000 2.388 82 D HA 0.133 4.772 4.640 -0.001 0.000 0.221 82 D C 0.013 176.393 176.300 0.134 0.000 1.133 82 D CA -0.006 54.086 54.000 0.153 0.000 0.831 82 D CB -0.257 40.601 40.800 0.097 0.000 0.962 82 D HN 0.087 nan 8.370 nan 0.000 0.502 83 A N 1.662 124.562 122.820 0.134 0.000 2.540 83 A HA 0.144 4.463 4.320 -0.001 0.000 0.239 83 A C 0.986 178.580 177.584 0.017 0.000 1.061 83 A CA 0.263 52.298 52.037 -0.003 0.000 0.758 83 A CB 0.286 19.163 19.000 -0.205 0.000 0.991 83 A HN 0.319 nan 8.150 nan 0.000 0.502 84 D N 0.443 120.849 120.400 0.010 0.000 2.398 84 D HA 0.195 4.835 4.640 -0.001 0.000 0.210 84 D C -0.343 175.926 176.300 -0.052 0.000 1.094 84 D CA 0.014 54.041 54.000 0.046 0.000 0.839 84 D CB 0.080 40.957 40.800 0.128 0.000 0.963 84 D HN 0.292 nan 8.370 nan 0.000 0.506 85 F N 0.555 120.255 119.950 -0.416 0.000 2.635 85 F HA 0.497 5.024 4.527 -0.001 0.000 0.314 85 F C -2.176 173.250 175.800 -0.624 0.000 1.119 85 F CA -1.225 56.335 58.000 -0.733 0.000 1.000 85 F CB 1.438 39.693 39.000 -1.242 0.000 1.278 85 F HN -0.216 nan 8.300 nan 0.000 0.446 86 I N 5.296 125.053 120.570 -1.354 0.000 2.468 86 I HA 0.678 4.848 4.170 -0.001 0.000 0.285 86 I C -0.729 174.619 176.117 -1.283 0.000 1.039 86 I CA -0.854 59.761 61.300 -1.142 0.000 1.074 86 I CB 1.770 39.288 38.000 -0.803 0.000 1.228 86 I HN 0.794 nan 8.210 nan 0.000 0.436 87 A N 6.325 128.518 122.820 -1.046 0.000 2.330 87 A HA 0.847 5.166 4.320 -0.001 0.000 0.327 87 A C -0.713 176.712 177.584 -0.264 0.000 1.155 87 A CA -0.533 51.188 52.037 -0.527 0.000 0.803 87 A CB 1.420 20.377 19.000 -0.072 0.000 1.208 87 A HN 0.432 nan 8.150 nan 0.000 0.477 88 V N 2.388 122.118 119.914 -0.306 0.000 2.384 88 V HA 0.433 4.553 4.120 -0.001 0.000 0.287 88 V C -1.141 174.620 176.094 -0.554 0.000 1.020 88 V CA -0.256 61.811 62.300 -0.388 0.000 0.850 88 V CB 1.045 32.567 31.823 -0.503 0.000 0.987 88 V HN 0.743 nan 8.190 nan 0.000 0.436 89 F N 4.558 124.283 119.950 -0.376 0.000 2.443 89 F HA 0.851 5.377 4.527 -0.001 0.000 0.369 89 F C 0.373 176.071 175.800 -0.169 0.000 1.090 89 F CA -0.894 56.938 58.000 -0.279 0.000 1.129 89 F CB 0.999 39.963 39.000 -0.060 0.000 1.367 89 F HN 0.597 nan 8.300 nan 0.000 0.465 90 G N 0.840 109.744 108.800 0.173 0.000 2.687 90 G HA2 0.533 4.492 3.960 -0.001 0.000 0.291 90 G HA3 0.533 4.492 3.960 -0.001 0.000 0.291 90 G C 0.153 175.329 174.900 0.461 0.000 1.420 90 G CA -0.276 45.001 45.100 0.296 0.000 0.796 90 G HN 1.224 nan 8.290 nan 0.000 0.485 91 G N -1.917 107.126 108.800 0.405 0.000 2.339 91 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.209 91 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.209 91 G C 1.459 176.390 174.900 0.051 0.000 1.015 91 G CA 0.993 46.291 45.100 0.331 0.000 0.635 91 G HN 1.704 nan 8.290 nan 0.000 0.499 92 V N 1.728 121.717 119.914 0.126 0.000 2.515 92 V HA -0.050 4.069 4.120 -0.001 0.000 0.250 92 V C 2.393 178.531 176.094 0.074 0.000 1.058 92 V CA 2.813 65.171 62.300 0.097 0.000 1.064 92 V CB -0.357 31.556 31.823 0.151 0.000 0.675 92 V HN 0.496 nan 8.190 nan 0.000 0.461 93 N N 0.408 119.162 118.700 0.091 0.000 2.270 93 N HA -0.116 4.623 4.740 -0.001 0.000 0.181 93 N C 1.398 176.852 175.510 -0.093 0.000 1.016 93 N CA 1.709 54.797 53.050 0.063 0.000 0.870 93 N CB -0.373 38.197 38.487 0.137 0.000 0.979 93 N HN 0.605 nan 8.380 nan 0.000 0.431 94 D N -0.192 120.154 120.400 -0.091 0.000 2.149 94 D HA -0.183 4.457 4.640 -0.001 0.000 0.198 94 D C 1.740 177.673 176.300 -0.612 0.000 0.990 94 D CA 0.905 54.787 54.000 -0.196 0.000 0.839 94 D CB -0.153 40.560 40.800 -0.145 0.000 0.948 94 D HN 0.322 nan 8.370 nan 0.000 0.460 95 Y N 0.883 120.543 120.300 -1.067 0.000 2.153 95 Y HA -0.005 4.545 4.550 -0.001 0.000 0.289 95 Y C 2.322 177.783 175.900 -0.733 0.000 1.127 95 Y CA 1.851 59.181 58.100 -1.283 0.000 1.131 95 Y CB -0.588 37.247 38.460 -1.041 0.000 0.995 95 Y HN -0.050 nan 8.280 nan 0.000 0.505 96 G N -0.203 108.001 108.800 -0.993 0.000 2.551 96 G HA2 -0.079 3.881 3.960 -0.001 0.000 0.216 96 G HA3 -0.079 3.881 3.960 -0.001 0.000 0.216 96 G C 1.384 175.495 174.900 -1.314 0.000 1.137 96 G CA 0.078 44.156 45.100 -1.703 0.000 0.798 96 G HN 0.367 nan 8.290 nan 0.000 0.536 97 R N 0.369 120.467 120.500 -0.671 0.000 2.466 97 R HA 0.167 4.507 4.340 -0.001 0.000 0.279 97 R C -0.268 175.986 176.300 -0.076 0.000 0.976 97 R CA -0.005 55.964 56.100 -0.217 0.000 1.081 97 R CB 0.403 30.698 30.300 -0.009 0.000 1.215 97 R HN 0.020 nan 8.270 nan 0.000 0.546 98 D N 1.597 121.874 120.400 -0.205 0.000 2.716 98 D HA -0.164 4.476 4.640 -0.001 0.000 0.239 98 D C -0.447 175.893 176.300 0.068 0.000 1.125 98 D CA 0.970 54.934 54.000 -0.059 0.000 0.681 98 D CB -0.917 39.865 40.800 -0.030 0.000 1.070 98 D HN 0.240 nan 8.370 nan 0.000 0.432 99 Q N 0.610 120.461 119.800 0.084 0.000 2.289 99 Q HA 0.270 4.609 4.340 -0.001 0.000 0.273 99 Q C -2.443 173.710 176.000 0.254 0.000 1.029 99 Q CA -0.874 55.034 55.803 0.174 0.000 0.896 99 Q CB 0.796 29.663 28.738 0.215 0.000 1.182 99 Q HN -0.016 nan 8.270 nan 0.000 0.385 100 P HA -0.125 nan 4.420 nan 0.000 0.261 100 P C 0.268 177.673 177.300 0.175 0.000 1.183 100 P CA 0.240 63.472 63.100 0.220 0.000 0.761 100 P CB 0.566 32.364 31.700 0.164 0.000 0.785 101 L N 3.120 124.343 121.223 -0.001 0.000 2.017 101 L HA -0.076 4.263 4.340 -0.001 0.000 0.208 101 L C 1.353 178.271 176.870 0.079 0.000 1.073 101 L CA 2.416 57.097 54.840 -0.265 0.000 0.745 101 L CB -1.065 40.370 42.059 -1.041 0.000 0.894 101 L HN 0.756 nan 8.230 nan 0.000 0.432 102 G N -0.326 108.520 108.800 0.076 0.000 2.553 102 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.242 102 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.242 102 G C -0.478 174.446 174.900 0.039 0.000 1.277 102 G CA 0.286 45.449 45.100 0.106 0.000 0.910 102 G HN 0.663 nan 8.290 nan 0.000 0.576 103 Q N -1.996 117.729 119.800 -0.125 0.000 2.565 103 Q HA 0.569 4.909 4.340 -0.001 0.000 0.294 103 Q C -0.927 174.605 176.000 -0.781 0.000 1.005 103 Q CA -1.119 54.364 55.803 -0.533 0.000 0.771 103 Q CB 1.552 30.135 28.738 -0.258 0.000 1.486 103 Q HN 1.138 nan 8.270 nan 0.000 0.422 104 Y N 0.641 120.234 120.300 -1.178 0.000 2.804 104 Y HA 0.247 4.797 4.550 -0.001 0.000 0.338 104 Y C 1.198 176.921 175.900 -0.295 0.000 1.252 104 Y CA 2.574 60.265 58.100 -0.682 0.000 1.576 104 Y CB -0.039 38.159 38.460 -0.436 0.000 1.223 104 Y HN 0.957 nan 8.280 nan 0.000 0.536 105 G N 3.432 111.959 108.800 -0.454 0.000 2.211 105 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.201 105 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.201 105 G C -0.318 174.481 174.900 -0.169 0.000 0.997 105 G CA -0.201 44.707 45.100 -0.320 0.000 0.652 105 G HN 0.580 nan 8.290 nan 0.000 0.500 106 D N 0.248 120.574 120.400 -0.122 0.000 2.414 106 D HA 0.455 5.095 4.640 -0.001 0.000 0.242 106 D C 1.395 177.674 176.300 -0.036 0.000 1.129 106 D CA 0.723 54.696 54.000 -0.046 0.000 0.885 106 D CB 0.948 41.756 40.800 0.014 0.000 1.198 106 D HN 0.681 nan 8.370 nan 0.000 0.437 107 C N 0.271 119.558 119.300 -0.022 0.000 3.101 107 C HA 0.414 4.874 4.460 -0.001 0.000 0.253 107 C C 0.056 175.046 174.990 -0.001 0.000 1.754 107 C CA -0.888 58.121 59.018 -0.015 0.000 1.756 107 C CB -0.508 27.220 27.740 -0.020 0.000 3.227 107 C HN 0.549 nan 8.230 nan 0.000 0.483 111 T N -0.723 113.894 114.554 0.105 0.000 2.918 111 T HA 0.699 5.048 4.350 -0.001 0.000 0.286 111 T C 0.621 175.435 174.700 0.190 0.000 1.026 111 T CA -0.784 61.407 62.100 0.153 0.000 1.031 111 T CB 1.779 70.731 68.868 0.141 0.000 1.046 111 T HN -0.015 nan 8.240 nan 0.000 0.479 112 F N 0.904 120.888 119.950 0.056 0.000 2.134 112 F HA 0.002 4.529 4.527 -0.001 0.000 0.299 112 F C 1.834 177.597 175.800 -0.062 0.000 1.097 112 F CA 1.076 59.079 58.000 0.005 0.000 1.264 112 F CB -0.666 38.322 39.000 -0.020 0.000 1.001 112 F HN 0.750 nan 8.300 nan 0.000 0.479 113 Y N 0.155 120.438 120.300 -0.029 0.000 2.128 113 Y HA -0.141 4.409 4.550 -0.001 0.000 0.284 113 Y C 2.765 178.579 175.900 -0.144 0.000 1.154 113 Y CA 1.792 59.818 58.100 -0.124 0.000 1.149 113 Y CB -1.182 37.252 38.460 -0.043 0.000 0.976 113 Y HN 0.106 nan 8.280 nan 0.000 0.505 114 G N -0.964 107.883 108.800 0.078 0.000 2.402 114 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.216 114 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.216 114 G C 1.891 176.768 174.900 -0.038 0.000 1.162 114 G CA 0.885 45.994 45.100 0.015 0.000 0.777 114 G HN 0.485 nan 8.290 nan 0.000 0.539 115 A N 0.207 122.996 122.820 -0.051 0.000 1.902 115 A HA 0.177 4.496 4.320 -0.001 0.000 0.217 115 A C 1.450 178.936 177.584 -0.163 0.000 1.181 115 A CA 0.605 52.601 52.037 -0.069 0.000 0.623 115 A CB -0.429 18.559 19.000 -0.019 0.000 0.818 115 A HN 0.299 nan 8.150 nan 0.000 0.443 120 L N 0.588 121.507 121.223 -0.506 0.000 2.131 120 L HA -0.103 4.236 4.340 -0.001 0.000 0.210 120 L C 2.079 178.571 176.870 -0.630 0.000 1.092 120 L CA 2.032 56.487 54.840 -0.641 0.000 0.759 120 L CB -0.840 40.608 42.059 -1.018 0.000 0.903 120 L HN 0.372 nan 8.230 nan 0.000 0.435 121 T N -0.402 113.805 114.554 -0.578 0.000 2.708 121 T HA -0.150 4.199 4.350 -0.001 0.000 0.266 121 T C 1.863 176.467 174.700 -0.162 0.000 1.037 121 T CA 1.482 63.449 62.100 -0.221 0.000 1.146 121 T CB -0.613 68.204 68.868 -0.085 0.000 0.865 121 T HN 0.562 nan 8.240 nan 0.000 0.435 122 G N 1.031 109.651 108.800 -0.300 0.000 2.432 122 G HA2 -0.099 3.860 3.960 -0.001 0.000 0.219 122 G HA3 -0.099 3.860 3.960 -0.001 0.000 0.219 122 G C 1.508 176.311 174.900 -0.161 0.000 1.135 122 G CA 0.387 45.300 45.100 -0.312 0.000 0.767 122 G HN 0.427 nan 8.290 nan 0.000 0.550 123 L N -0.190 120.888 121.223 -0.241 0.000 2.056 123 L HA -0.057 4.282 4.340 -0.001 0.000 0.207 123 L C 3.104 180.093 176.870 0.199 0.000 1.078 123 L CA 0.910 55.793 54.840 0.072 0.000 0.749 123 L CB -0.276 41.711 42.059 -0.120 0.000 0.901 123 L HN 0.194 nan 8.230 nan 0.000 0.433 124 Q N -0.879 118.960 119.800 0.065 0.000 2.269 124 Q HA -0.062 4.278 4.340 -0.001 0.000 0.201 124 Q C 2.159 178.210 176.000 0.084 0.000 0.946 124 Q CA 1.336 57.199 55.803 0.100 0.000 0.877 124 Q CB -0.219 28.588 28.738 0.115 0.000 0.963 124 Q HN 0.473 nan 8.270 nan 0.000 0.472 125 T N 1.867 116.451 114.554 0.051 0.000 2.737 125 T HA -0.046 4.303 4.350 -0.001 0.000 0.265 125 T C 1.542 176.210 174.700 -0.054 0.000 1.038 125 T CA 1.166 63.271 62.100 0.010 0.000 1.144 125 T CB -0.035 68.836 68.868 0.006 0.000 0.866 125 T HN 0.278 nan 8.240 nan 0.000 0.434 126 N N -0.600 118.036 118.700 -0.106 0.000 2.405 126 N HA 0.013 4.753 4.740 -0.001 0.000 0.175 126 N C -0.045 175.060 175.510 -0.675 0.000 1.051 126 N CA 0.516 53.272 53.050 -0.489 0.000 0.899 126 N CB 0.457 38.444 38.487 -0.832 0.000 1.000 126 N HN 0.497 nan 8.380 nan 0.000 0.451 127 W N 2.035 123.339 121.300 0.007 0.000 1.683 127 W HA 0.299 4.958 4.660 -0.001 0.000 0.295 127 W C -1.917 174.604 176.519 0.002 0.000 0.865 127 W CA -1.152 56.192 57.345 -0.002 0.000 2.079 127 W CB 0.769 30.215 29.460 -0.024 0.000 2.263 127 W HN -0.045 nan 8.180 nan 0.000 0.427 128 P HA -0.167 nan 4.420 nan 0.000 0.219 128 P C 1.485 178.853 177.300 0.113 0.000 1.146 128 P CA 2.075 65.236 63.100 0.103 0.000 0.808 128 P CB -0.057 31.675 31.700 0.053 0.000 0.779 129 T N -4.257 110.370 114.554 0.122 0.000 3.069 129 T HA 0.211 4.560 4.350 -0.001 0.000 0.252 129 T C 0.556 175.339 174.700 0.139 0.000 1.053 129 T CA -0.252 61.918 62.100 0.117 0.000 0.964 129 T CB -0.499 68.427 68.868 0.096 0.000 1.005 129 T HN -0.206 nan 8.240 nan 0.000 0.532 130 V N 4.695 124.702 119.914 0.155 0.000 2.383 130 V HA 0.374 4.494 4.120 -0.001 0.000 0.275 130 V C -2.199 173.944 176.094 0.081 0.000 1.036 130 V CA -2.360 60.009 62.300 0.114 0.000 0.889 130 V CB 1.114 33.001 31.823 0.106 0.000 0.985 130 V HN 0.276 nan 8.190 nan 0.000 0.459 131 P HA 0.171 nan 4.420 nan 0.000 0.264 131 P C -0.799 176.481 177.300 -0.033 0.000 1.193 131 P CA 0.070 63.291 63.100 0.203 0.000 0.763 131 P CB 0.316 32.166 31.700 0.251 0.000 0.810 132 K N 2.512 122.947 120.400 0.058 0.000 2.536 132 K HA 0.786 5.105 4.320 -0.001 0.000 0.269 132 K C -1.144 175.490 176.600 0.056 0.000 0.965 132 K CA -1.225 54.942 56.287 -0.201 0.000 0.860 132 K CB 1.709 34.070 32.500 -0.232 0.000 1.423 132 K HN 0.321 nan 8.250 nan 0.000 0.438 133 L N -1.980 119.202 121.223 -0.068 0.000 2.506 133 L HA 0.635 4.974 4.340 -0.001 0.000 0.257 133 L C -1.489 175.404 176.870 0.037 0.000 0.964 133 L CA -0.829 54.089 54.840 0.130 0.000 0.836 133 L CB 1.569 43.822 42.059 0.324 0.000 1.384 133 L HN 0.715 nan 8.230 nan 0.000 0.410 134 F N 2.667 122.613 119.950 -0.006 0.000 2.404 134 F HA 0.767 5.294 4.527 -0.001 0.000 0.339 134 F C -0.386 175.394 175.800 -0.034 0.000 1.105 134 F CA -0.376 57.607 58.000 -0.029 0.000 1.087 134 F CB 1.182 40.150 39.000 -0.054 0.000 1.143 134 F HN 0.462 nan 8.300 nan 0.000 0.491 135 I N 4.526 124.965 120.570 -0.217 0.000 2.362 135 I HA 0.235 4.404 4.170 -0.001 0.000 0.289 135 I C -0.299 175.669 176.117 -0.248 0.000 0.994 135 I CA -0.363 60.717 61.300 -0.367 0.000 1.158 135 I CB 1.668 39.145 38.000 -0.872 0.000 1.315 135 I HN 0.420 nan 8.210 nan 0.000 0.451 136 S N 4.291 119.999 115.700 0.012 0.000 2.525 136 S HA 0.645 5.115 4.470 -0.001 0.000 0.278 136 S C 0.254 174.818 174.600 -0.059 0.000 1.234 136 S CA -0.623 57.669 58.200 0.154 0.000 1.058 136 S CB 1.306 64.704 63.200 0.330 0.000 0.983 136 S HN 0.684 nan 8.310 nan 0.000 0.495 137 A N 3.417 126.311 122.820 0.123 0.000 2.366 137 A HA 0.487 4.806 4.320 -0.001 0.000 0.249 137 A C 0.282 177.925 177.584 0.099 0.000 1.084 137 A CA -0.457 51.705 52.037 0.209 0.000 0.794 137 A CB -0.098 19.113 19.000 0.353 0.000 1.034 137 A HN 0.837 nan 8.150 nan 0.000 0.491 138 I N 1.540 122.091 120.570 -0.031 0.000 2.872 138 I HA -0.056 4.114 4.170 -0.001 0.000 0.291 138 I C 1.018 177.057 176.117 -0.130 0.000 1.216 138 I CA 0.105 61.259 61.300 -0.244 0.000 1.424 138 I CB 0.215 37.812 38.000 -0.673 0.000 1.351 138 I HN 0.653 nan 8.210 nan 0.000 0.592 139 H N 6.782 125.644 119.070 -0.346 0.000 3.046 139 H HA 0.130 4.685 4.556 -0.001 0.000 0.303 139 H C -0.292 174.973 175.328 -0.105 0.000 1.002 139 H CA -0.165 55.747 56.048 -0.225 0.000 1.460 139 H CB 0.274 29.761 29.762 -0.458 0.000 1.493 139 H HN 0.448 nan 8.280 nan 0.000 0.559 140 I N 2.507 123.281 120.570 0.339 0.000 2.713 140 I HA 0.554 4.724 4.170 -0.001 0.000 0.300 140 I C 0.761 177.126 176.117 0.414 0.000 1.009 140 I CA -0.624 60.899 61.300 0.372 0.000 1.305 140 I CB 1.237 39.434 38.000 0.330 0.000 1.430 140 I HN 0.477 nan 8.210 nan 0.000 0.546 141 G N 2.169 111.174 108.800 0.340 0.000 2.543 141 G HA2 0.367 4.326 3.960 -0.001 0.000 0.267 141 G HA3 0.367 4.326 3.960 -0.001 0.000 0.267 141 G C 0.160 175.213 174.900 0.255 0.000 1.406 141 G CA -0.477 44.773 45.100 0.251 0.000 1.048 141 G HN 0.710 nan 8.290 nan 0.000 0.548 142 S N -1.192 114.628 115.700 0.199 0.000 2.559 142 S HA 0.083 4.552 4.470 -0.001 0.000 0.226 142 S C 1.157 175.861 174.600 0.174 0.000 1.000 142 S CA 0.057 58.375 58.200 0.198 0.000 0.948 142 S CB 0.524 63.816 63.200 0.153 0.000 0.870 142 S HN 0.607 nan 8.310 nan 0.000 0.497 143 D N 1.266 121.761 120.400 0.159 0.000 2.224 143 D HA -0.003 4.637 4.640 -0.001 0.000 0.205 143 D C 1.267 177.647 176.300 0.132 0.000 0.965 143 D CA 0.669 54.739 54.000 0.117 0.000 0.852 143 D CB -0.149 40.705 40.800 0.089 0.000 0.947 143 D HN 0.319 nan 8.370 nan 0.000 0.494 144 F N 0.223 120.194 119.950 0.034 0.000 2.365 144 F HA 0.158 4.684 4.527 -0.001 0.000 0.300 144 F C 1.415 177.227 175.800 0.021 0.000 1.090 144 F CA 1.330 59.317 58.000 -0.022 0.000 1.408 144 F CB -0.014 38.882 39.000 -0.173 0.000 1.060 144 F HN 0.097 nan 8.300 nan 0.000 0.534 145 G N -0.786 108.105 108.800 0.150 0.000 2.610 145 G HA2 0.299 4.259 3.960 -0.001 0.000 0.304 145 G HA3 0.299 4.259 3.960 -0.001 0.000 0.304 145 G C 0.477 175.503 174.900 0.209 0.000 1.309 145 G CA -0.440 44.712 45.100 0.088 0.000 0.906 145 G HN 1.230 nan 8.290 nan 0.000 0.521 146 G N -0.963 107.910 108.800 0.122 0.000 2.634 146 G HA2 -0.069 3.890 3.960 -0.001 0.000 0.309 146 G HA3 -0.069 3.890 3.960 -0.001 0.000 0.309 146 G C 1.440 176.393 174.900 0.088 0.000 1.265 146 G CA 1.478 46.651 45.100 0.122 0.000 0.998 146 G HN 2.172 nan 8.290 nan 0.000 0.551 147 S N 0.511 116.215 115.700 0.007 0.000 2.631 147 S HA 0.298 4.767 4.470 -0.001 0.000 0.217 147 S C 0.568 174.991 174.600 -0.295 0.000 0.958 147 S CA 0.103 58.195 58.200 -0.180 0.000 0.920 147 S CB -0.080 62.932 63.200 -0.313 0.000 0.776 147 S HN 0.377 nan 8.310 nan 0.000 0.517 148 F N 2.851 122.793 119.950 -0.013 0.000 2.652 148 F HA 0.276 4.803 4.527 -0.001 0.000 0.352 148 F C 0.939 176.821 175.800 0.137 0.000 1.259 148 F CA -0.255 57.783 58.000 0.064 0.000 1.249 148 F CB -0.074 39.030 39.000 0.173 0.000 1.628 148 F HN -0.003 nan 8.300 nan 0.000 0.654 149 S N 1.000 116.842 115.700 0.236 0.000 2.537 149 S HA 0.679 5.149 4.470 -0.001 0.000 0.301 149 S C 0.955 175.769 174.600 0.356 0.000 1.092 149 S CA -0.331 58.022 58.200 0.254 0.000 1.048 149 S CB 1.580 64.876 63.200 0.161 0.000 1.053 149 S HN 0.505 nan 8.310 nan 0.000 0.501 150 A N 3.631 126.632 122.820 0.302 0.000 2.172 150 A HA 0.160 4.480 4.320 -0.001 0.000 0.216 150 A C 1.289 179.075 177.584 0.337 0.000 1.154 150 A CA 1.230 53.479 52.037 0.353 0.000 0.701 150 A CB -0.498 18.647 19.000 0.242 0.000 0.789 150 A HN 0.678 nan 8.150 nan 0.000 0.465 151 V N -0.999 119.072 119.914 0.262 0.000 2.906 151 V HA 0.165 4.285 4.120 -0.001 0.000 0.221 151 V C 1.214 177.450 176.094 0.238 0.000 1.147 151 V CA 1.396 63.823 62.300 0.212 0.000 1.235 151 V CB -0.471 31.439 31.823 0.146 0.000 1.000 151 V HN 0.607 nan 8.190 nan 0.000 0.510 152 T N -0.320 114.367 114.554 0.221 0.000 2.883 152 T HA 0.512 4.861 4.350 -0.001 0.000 0.296 152 T C -0.543 174.232 174.700 0.126 0.000 1.117 152 T CA -0.703 61.548 62.100 0.251 0.000 1.006 152 T CB 2.199 71.155 68.868 0.147 0.000 1.191 152 T HN 0.454 nan 8.240 nan 0.000 0.508 153 N N 0.036 118.735 118.700 -0.001 0.000 2.374 153 N HA 0.357 5.097 4.740 -0.001 0.000 0.284 153 N C 1.618 177.050 175.510 -0.130 0.000 1.280 153 N CA -0.006 52.864 53.050 -0.299 0.000 0.963 153 N CB -0.556 37.501 38.487 -0.716 0.000 1.141 153 N HN 0.885 nan 8.380 nan 0.000 0.565 154 G N -1.349 107.364 108.800 -0.145 0.000 2.598 154 G HA2 -0.004 3.955 3.960 -0.001 0.000 0.215 154 G HA3 -0.004 3.955 3.960 -0.001 0.000 0.215 154 G C 1.038 175.900 174.900 -0.064 0.000 1.131 154 G CA 0.297 45.349 45.100 -0.079 0.000 0.785 154 G HN 0.459 nan 8.290 nan 0.000 0.539 155 L N -0.404 120.780 121.223 -0.065 0.000 2.640 155 L HA 0.327 4.666 4.340 -0.001 0.000 0.230 155 L C 1.896 178.565 176.870 -0.335 0.000 1.123 155 L CA 0.401 55.166 54.840 -0.126 0.000 0.900 155 L CB 0.298 42.368 42.059 0.019 0.000 1.146 155 L HN 0.278 nan 8.230 nan 0.000 0.484 156 G N -0.918 107.758 108.800 -0.206 0.000 2.157 156 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.248 156 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.248 156 G C -0.113 174.689 174.900 -0.163 0.000 0.979 156 G CA -0.377 44.606 45.100 -0.196 0.000 0.650 156 G HN 0.206 nan 8.290 nan 0.000 0.529 157 Y N 0.532 120.919 120.300 0.144 0.000 2.320 157 Y HA 0.697 5.247 4.550 -0.001 0.000 0.324 157 Y C 1.331 177.418 175.900 0.312 0.000 1.190 157 Y CA -0.813 57.408 58.100 0.202 0.000 1.215 157 Y CB 0.663 39.278 38.460 0.257 0.000 1.221 157 Y HN 0.156 nan 8.280 nan 0.000 0.486 158 R N 0.583 121.308 120.500 0.375 0.000 2.560 158 R HA 0.098 4.438 4.340 -0.001 0.000 0.270 158 R C 1.323 177.627 176.300 0.006 0.000 1.074 158 R CA -0.453 55.767 56.100 0.200 0.000 1.140 158 R CB 0.519 30.878 30.300 0.098 0.000 1.073 158 R HN 0.779 nan 8.270 nan 0.000 0.527 159 Q N 0.877 120.350 119.800 -0.546 0.000 2.135 159 Q HA -0.188 4.152 4.340 -0.001 0.000 0.204 159 Q C 1.456 177.144 176.000 -0.520 0.000 0.981 159 Q CA 2.132 57.356 55.803 -0.965 0.000 0.856 159 Q CB 0.096 28.170 28.738 -1.105 0.000 0.902 159 Q HN 0.781 nan 8.270 nan 0.000 0.425 160 S N 0.125 115.563 115.700 -0.437 0.000 2.442 160 S HA -0.156 4.314 4.470 -0.001 0.000 0.236 160 S C 1.173 175.617 174.600 -0.261 0.000 1.007 160 S CA 1.233 59.157 58.200 -0.460 0.000 0.965 160 S CB -0.144 62.930 63.200 -0.209 0.000 0.773 160 S HN 0.381 nan 8.310 nan 0.000 0.504 161 D N 0.769 121.080 120.400 -0.148 0.000 2.149 161 D HA -0.022 4.617 4.640 -0.001 0.000 0.201 161 D C 1.570 177.688 176.300 -0.304 0.000 0.972 161 D CA 1.120 55.014 54.000 -0.177 0.000 0.835 161 D CB -0.388 40.315 40.800 -0.162 0.000 0.966 161 D HN 0.516 nan 8.370 nan 0.000 0.476 162 Y N 1.227 121.336 120.300 -0.318 0.000 2.200 162 Y HA -0.139 4.411 4.550 -0.001 0.000 0.290 162 Y C 2.488 178.250 175.900 -0.229 0.000 1.137 162 Y CA 1.044 58.908 58.100 -0.393 0.000 1.163 162 Y CB -0.313 37.787 38.460 -0.600 0.000 0.988 162 Y HN -0.081 nan 8.280 nan 0.000 0.518 163 E N 0.696 120.790 120.200 -0.176 0.000 2.049 163 E HA -0.266 4.084 4.350 -0.001 0.000 0.198 163 E C 2.270 178.769 176.600 -0.169 0.000 1.007 163 E CA 1.756 58.021 56.400 -0.225 0.000 0.809 163 E CB -0.495 28.893 29.700 -0.521 0.000 0.749 163 E HN 0.332 nan 8.360 nan 0.000 0.450 164 A N 0.738 123.457 122.820 -0.169 0.000 1.933 164 A HA -0.044 4.276 4.320 -0.001 0.000 0.218 164 A C 2.472 179.978 177.584 -0.131 0.000 1.175 164 A CA 2.215 54.183 52.037 -0.115 0.000 0.628 164 A CB -1.125 17.826 19.000 -0.081 0.000 0.814 164 A HN 0.434 nan 8.150 nan 0.000 0.444 165 A N 0.174 122.871 122.820 -0.205 0.000 1.883 165 A HA -0.163 4.156 4.320 -0.001 0.000 0.217 165 A C 2.123 179.454 177.584 -0.423 0.000 1.186 165 A CA 1.709 53.460 52.037 -0.476 0.000 0.624 165 A CB -0.703 17.836 19.000 -0.768 0.000 0.822 165 A HN 0.513 nan 8.150 nan 0.000 0.444 166 I N -0.251 120.096 120.570 -0.373 0.000 2.163 166 I HA -0.318 3.852 4.170 -0.001 0.000 0.243 166 I C 2.996 178.725 176.117 -0.647 0.000 1.085 166 I CA 1.218 62.120 61.300 -0.663 0.000 1.347 166 I CB -0.402 37.127 38.000 -0.785 0.000 1.044 166 I HN 0.368 nan 8.210 nan 0.000 0.408 167 A N -0.083 122.469 122.820 -0.446 0.000 1.908 167 A HA -0.180 4.139 4.320 -0.001 0.000 0.218 167 A C 1.578 179.091 177.584 -0.119 0.000 1.181 167 A CA 1.140 53.047 52.037 -0.216 0.000 0.627 167 A CB -0.633 18.360 19.000 -0.011 0.000 0.818 167 A HN 0.439 nan 8.150 nan 0.000 0.445 171 A N 2.319 125.169 122.820 0.049 0.000 1.908 171 A HA -0.098 4.222 4.320 -0.001 0.000 0.218 171 A C 1.924 179.538 177.584 0.049 0.000 1.181 171 A CA 2.274 54.346 52.037 0.058 0.000 0.627 171 A CB -1.039 17.985 19.000 0.039 0.000 0.818 171 A HN 0.544 nan 8.150 nan 0.000 0.445 172 D N -1.799 118.632 120.400 0.051 0.000 2.263 172 D HA -0.116 4.523 4.640 -0.001 0.000 0.208 172 D C 0.866 176.990 176.300 -0.293 0.000 0.971 172 D CA 1.180 55.119 54.000 -0.101 0.000 0.867 172 D CB -0.222 40.492 40.800 -0.143 0.000 0.929 172 D HN 0.692 nan 8.370 nan 0.000 0.492 173 Y N -0.783 119.517 120.300 0.000 0.000 2.467 173 Y HA 0.308 4.858 4.550 -0.001 0.000 0.250 173 Y C 1.675 177.584 175.900 0.014 0.000 1.155 173 Y CA 0.086 58.184 58.100 -0.003 0.000 1.249 173 Y CB 0.836 39.283 38.460 -0.021 0.000 1.146 173 Y HN -0.034 nan 8.280 nan 0.000 0.524 174 G N 0.788 109.659 108.800 0.119 0.000 2.176 174 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.252 174 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.252 174 G C -0.389 174.585 174.900 0.122 0.000 1.024 174 G CA 0.266 45.424 45.100 0.096 0.000 0.755 174 G HN 0.119 nan 8.290 nan 0.000 0.507 175 V N 1.585 121.585 119.914 0.142 0.000 2.350 175 V HA 0.398 4.517 4.120 -0.001 0.000 0.276 175 V C -1.474 174.728 176.094 0.179 0.000 1.028 175 V CA -1.684 60.707 62.300 0.151 0.000 0.860 175 V CB 1.581 33.480 31.823 0.128 0.000 0.990 175 V HN 0.134 nan 8.190 nan 0.000 0.453 176 P HA 0.019 nan 4.420 nan 0.000 0.265 176 P C -0.535 176.952 177.300 0.312 0.000 1.187 176 P CA 0.372 63.641 63.100 0.282 0.000 0.766 176 P CB 0.144 32.058 31.700 0.356 0.000 0.820 177 H N 3.280 122.431 119.070 0.136 0.000 2.646 177 H HA 0.356 4.912 4.556 -0.001 0.000 0.328 177 H C -1.159 173.998 175.328 -0.285 0.000 0.998 177 H CA -1.132 54.906 56.048 -0.015 0.000 1.225 177 H CB 0.860 30.613 29.762 -0.014 0.000 1.457 177 H HN 0.215 nan 8.280 nan 0.000 0.505 178 L N 5.236 126.032 121.223 -0.712 0.000 2.268 178 L HA 0.192 4.532 4.340 -0.001 0.000 0.289 178 L C -0.190 176.220 176.870 -0.768 0.000 1.064 178 L CA 0.106 54.313 54.840 -1.055 0.000 0.824 178 L CB 1.079 42.496 42.059 -1.070 0.000 1.202 178 L HN 0.468 nan 8.230 nan 0.000 0.433 179 S N 5.273 120.521 115.700 -0.754 0.000 2.642 179 S HA 0.271 4.741 4.470 -0.001 0.000 0.309 179 S C 1.359 175.819 174.600 -0.233 0.000 1.125 179 S CA -0.542 57.383 58.200 -0.459 0.000 1.055 179 S CB -0.208 62.791 63.200 -0.335 0.000 1.157 179 S HN 0.758 nan 8.310 nan 0.000 0.513 180 L N 4.114 125.203 121.223 -0.224 0.000 2.083 180 L HA -0.099 4.240 4.340 -0.001 0.000 0.209 180 L C 2.066 178.868 176.870 -0.113 0.000 1.083 180 L CA 1.317 56.048 54.840 -0.182 0.000 0.752 180 L CB -0.721 41.207 42.059 -0.219 0.000 0.899 180 L HN 0.679 nan 8.230 nan 0.000 0.433 181 Y N 2.040 122.247 120.300 -0.155 0.000 2.030 181 Y HA -0.400 4.149 4.550 -0.001 0.000 0.272 181 Y C 2.843 178.692 175.900 -0.085 0.000 1.185 181 Y CA 2.559 60.593 58.100 -0.109 0.000 1.120 181 Y CB -0.113 38.298 38.460 -0.081 0.000 0.955 181 Y HN 0.186 nan 8.280 nan 0.000 0.495 182 R N -0.825 119.748 120.500 0.122 0.000 2.246 182 R HA 0.063 4.402 4.340 -0.001 0.000 0.199 182 R C 0.702 176.981 176.300 -0.036 0.000 0.984 182 R CA 1.785 57.916 56.100 0.052 0.000 1.015 182 R CB -0.064 30.308 30.300 0.120 0.000 0.930 182 R HN 0.208 nan 8.270 nan 0.000 0.475 183 D N -0.446 119.913 120.400 -0.067 0.000 2.520 183 D HA 0.269 4.908 4.640 -0.001 0.000 0.223 183 D C 1.012 177.261 176.300 -0.086 0.000 1.186 183 D CA 0.557 54.521 54.000 -0.060 0.000 0.821 183 D CB 1.085 41.864 40.800 -0.035 0.000 1.072 183 D HN 0.281 nan 8.370 nan 0.000 0.518 184 A N 0.846 123.584 122.820 -0.136 0.000 2.070 184 A HA 0.352 4.671 4.320 -0.001 0.000 0.220 184 A C 1.381 178.867 177.584 -0.164 0.000 1.159 184 A CA 1.512 53.451 52.037 -0.164 0.000 0.656 184 A CB -0.370 18.493 19.000 -0.228 0.000 0.800 184 A HN 0.332 nan 8.150 nan 0.000 0.453 188 F N 2.562 122.500 119.950 -0.021 0.000 2.748 188 F HA 0.334 4.861 4.527 -0.001 0.000 0.299 188 F C 2.487 178.290 175.800 0.005 0.000 1.154 188 F CA 0.332 58.344 58.000 0.020 0.000 1.446 188 F CB -0.982 38.049 39.000 0.051 0.000 1.112 188 F HN 0.788 nan 8.300 nan 0.000 0.584 189 A N -0.144 122.727 122.820 0.085 0.000 2.121 189 A HA -0.019 4.300 4.320 -0.001 0.000 0.218 189 A C 1.190 178.767 177.584 -0.011 0.000 1.154 189 A CA 0.711 52.735 52.037 -0.022 0.000 0.679 189 A CB -0.565 18.246 19.000 -0.315 0.000 0.795 189 A HN 0.058 nan 8.150 nan 0.000 0.458 190 I N 0.162 120.738 120.570 0.009 0.000 2.304 190 I HA 0.191 4.360 4.170 -0.001 0.000 0.291 190 I C -1.892 174.262 176.117 0.061 0.000 1.018 190 I CA -2.023 59.290 61.300 0.022 0.000 1.260 190 I CB 1.005 39.011 38.000 0.010 0.000 1.390 190 I HN -0.026 nan 8.210 nan 0.000 0.475 191 P HA -0.143 nan 4.420 nan 0.000 0.215 191 P C 1.574 178.895 177.300 0.035 0.000 1.153 191 P CA 1.379 64.501 63.100 0.037 0.000 0.853 191 P CB 0.414 32.128 31.700 0.023 0.000 0.788 192 A N -0.335 122.507 122.820 0.035 0.000 1.948 192 A HA -0.283 4.036 4.320 -0.001 0.000 0.220 192 A C 2.176 179.795 177.584 0.059 0.000 1.177 192 A CA 1.791 53.847 52.037 0.032 0.000 0.636 192 A CB -1.161 17.858 19.000 0.031 0.000 0.815 192 A HN 0.265 nan 8.150 nan 0.000 0.449 193 Q N -1.268 118.605 119.800 0.122 0.000 2.204 193 Q HA 0.155 4.495 4.340 -0.001 0.000 0.198 193 Q C 2.414 178.576 176.000 0.270 0.000 0.946 193 Q CA 0.752 56.710 55.803 0.259 0.000 0.859 193 Q CB -0.248 28.673 28.738 0.304 0.000 0.946 193 Q HN 0.639 nan 8.270 nan 0.000 0.474 194 A N 1.529 124.451 122.820 0.169 0.000 1.940 194 A HA -0.131 4.188 4.320 -0.001 0.000 0.219 194 A C 2.282 179.806 177.584 -0.100 0.000 1.176 194 A CA 1.635 53.662 52.037 -0.018 0.000 0.631 194 A CB -0.643 18.355 19.000 -0.002 0.000 0.814 194 A HN 0.371 nan 8.150 nan 0.000 0.446 195 A N -0.709 122.082 122.820 -0.048 0.000 2.067 195 A HA 0.061 4.381 4.320 -0.001 0.000 0.219 195 A C 2.002 179.510 177.584 -0.126 0.000 1.158 195 A CA 1.416 53.406 52.037 -0.077 0.000 0.661 195 A CB -0.420 18.549 19.000 -0.052 0.000 0.801 195 A HN 0.520 nan 8.150 nan 0.000 0.452 196 I N -3.251 117.218 120.570 -0.169 0.000 2.927 196 I HA -0.027 4.143 4.170 -0.001 0.000 0.268 196 I C 1.450 177.311 176.117 -0.427 0.000 1.153 196 I CA 0.826 61.901 61.300 -0.376 0.000 1.459 196 I CB 0.156 37.788 38.000 -0.613 0.000 1.149 196 I HN 0.333 nan 8.210 nan 0.000 0.443 197 Y N 0.105 120.382 120.300 -0.039 0.000 2.481 197 Y HA 0.254 4.803 4.550 -0.001 0.000 0.247 197 Y C 1.085 176.860 175.900 -0.209 0.000 1.151 197 Y CA -0.519 57.576 58.100 -0.009 0.000 1.238 197 Y CB 0.391 38.973 38.460 0.204 0.000 1.179 197 Y HN -0.006 nan 8.280 nan 0.000 0.524 198 S N -1.612 113.890 115.700 -0.330 0.000 2.632 198 S HA 0.471 4.940 4.470 -0.001 0.000 0.289 198 S C 0.437 174.883 174.600 -0.256 0.000 1.115 198 S CA -0.549 57.320 58.200 -0.553 0.000 0.889 198 S CB 1.714 64.115 63.200 -1.332 0.000 1.116 198 S HN -0.146 nan 8.310 nan 0.000 0.486 199 V N 1.009 120.831 119.914 -0.153 0.000 2.649 199 V HA 0.131 4.250 4.120 -0.001 0.000 0.248 199 V C 0.663 176.735 176.094 -0.036 0.000 1.054 199 V CA 1.584 63.849 62.300 -0.059 0.000 1.073 199 V CB -1.057 30.764 31.823 -0.003 0.000 0.699 199 V HN 1.024 nan 8.190 nan 0.000 0.463 200 D N -2.225 118.153 120.400 -0.037 0.000 2.825 200 D HA 0.031 4.671 4.640 -0.001 0.000 0.294 200 D C 0.743 177.070 176.300 0.045 0.000 1.651 200 D CA 0.829 54.862 54.000 0.056 0.000 0.847 200 D CB -0.811 40.124 40.800 0.225 0.000 1.389 200 D HN 0.411 nan 8.370 nan 0.000 0.426 201 T N -2.580 111.919 114.554 -0.091 0.000 7.578 201 T HA -0.379 3.970 4.350 -0.001 0.000 0.299 201 T C 0.556 175.328 174.700 0.120 0.000 2.097 201 T CA 1.729 63.815 62.100 -0.024 0.000 3.248 201 T CB -1.825 67.107 68.868 0.107 0.000 2.014 201 T HN 0.387 nan 8.240 nan 0.000 1.198 202 L N 0.095 121.315 121.223 -0.004 0.000 2.588 202 L HA 0.548 4.888 4.340 -0.001 0.000 0.194 202 L C 0.503 177.271 176.870 -0.171 0.000 1.070 202 L CA 0.535 55.304 54.840 -0.117 0.000 0.852 202 L CB 0.336 42.052 42.059 -0.571 0.000 1.199 202 L HN 0.542 nan 8.230 nan 0.000 0.486 203 H N 1.474 120.499 119.070 -0.074 0.000 2.562 203 H HA 0.429 4.984 4.556 -0.001 0.000 0.314 203 H C -2.327 172.976 175.328 -0.042 0.000 1.079 203 H CA -2.245 53.781 56.048 -0.038 0.000 1.349 203 H CB 0.360 30.077 29.762 -0.075 0.000 1.432 203 H HN 0.108 nan 8.280 nan 0.000 0.479 204 P HA -0.072 nan 4.420 nan 0.000 0.266 204 P C -0.116 177.222 177.300 0.063 0.000 1.195 204 P CA -0.002 63.128 63.100 0.050 0.000 0.768 204 P CB 0.634 32.218 31.700 -0.194 0.000 0.838 205 N N 1.765 120.499 118.700 0.057 0.000 2.431 205 N HA 0.111 4.851 4.740 -0.001 0.000 0.289 205 N C 0.605 176.229 175.510 0.190 0.000 1.277 205 N CA -0.707 52.401 53.050 0.097 0.000 0.972 205 N CB 0.253 38.746 38.487 0.009 0.000 1.143 205 N HN 0.144 nan 8.380 nan 0.000 0.578 206 N N -0.151 118.616 118.700 0.111 0.000 2.205 206 N HA -0.155 4.584 4.740 -0.001 0.000 0.186 206 N C 1.613 177.201 175.510 0.131 0.000 1.015 206 N CA 1.476 54.584 53.050 0.096 0.000 0.862 206 N CB -0.822 37.660 38.487 -0.010 0.000 0.986 206 N HN 0.664 nan 8.380 nan 0.000 0.429 207 A N 0.362 123.252 122.820 0.117 0.000 1.929 207 A HA 0.082 4.402 4.320 -0.001 0.000 0.216 207 A C 2.389 180.159 177.584 0.310 0.000 1.176 207 A CA 1.656 53.793 52.037 0.167 0.000 0.628 207 A CB -1.083 17.963 19.000 0.077 0.000 0.816 207 A HN 0.335 nan 8.150 nan 0.000 0.444 208 G N -1.363 107.631 108.800 0.322 0.000 2.418 208 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.217 208 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.217 208 G C 1.512 176.480 174.900 0.114 0.000 1.158 208 G CA 1.069 46.333 45.100 0.273 0.000 0.771 208 G HN 0.663 nan 8.290 nan 0.000 0.545 209 H N -0.032 119.138 119.070 0.167 0.000 2.423 209 H HA -0.002 4.554 4.556 -0.001 0.000 0.297 209 H C 2.745 178.136 175.328 0.105 0.000 1.075 209 H CA 1.447 57.584 56.048 0.147 0.000 1.342 209 H CB 0.174 29.994 29.762 0.097 0.000 1.395 209 H HN 0.291 nan 8.280 nan 0.000 0.530 210 R N 0.760 121.373 120.500 0.189 0.000 2.075 210 R HA -0.077 4.262 4.340 -0.001 0.000 0.232 210 R C 2.330 178.688 176.300 0.095 0.000 1.126 210 R CA 0.940 57.110 56.100 0.117 0.000 0.963 210 R CB -0.568 29.794 30.300 0.103 0.000 0.858 210 R HN 0.006 nan 8.270 nan 0.000 0.435 211 V N 0.755 120.722 119.914 0.087 0.000 2.295 211 V HA -0.267 3.852 4.120 -0.001 0.000 0.246 211 V C 2.280 178.378 176.094 0.007 0.000 1.049 211 V CA 2.126 64.435 62.300 0.014 0.000 1.024 211 V CB -0.428 31.330 31.823 -0.107 0.000 0.648 211 V HN 0.323 nan 8.190 nan 0.000 0.447 212 I N 0.454 121.036 120.570 0.020 0.000 2.127 212 I HA -0.304 3.865 4.170 -0.001 0.000 0.241 212 I C 2.719 178.870 176.117 0.056 0.000 1.075 212 I CA 1.726 63.031 61.300 0.008 0.000 1.334 212 I CB -0.703 37.309 38.000 0.020 0.000 1.040 212 I HN 0.307 nan 8.210 nan 0.000 0.405 213 A N 0.681 123.575 122.820 0.124 0.000 1.948 213 A HA -0.260 4.060 4.320 -0.001 0.000 0.220 213 A C 2.390 180.030 177.584 0.095 0.000 1.177 213 A CA 1.848 53.954 52.037 0.114 0.000 0.636 213 A CB -0.664 18.376 19.000 0.066 0.000 0.815 213 A HN 0.361 nan 8.150 nan 0.000 0.449 214 R N -0.690 119.857 120.500 0.079 0.000 2.066 214 R HA -0.080 4.260 4.340 -0.001 0.000 0.232 214 R C 2.121 178.489 176.300 0.113 0.000 1.131 214 R CA 1.370 57.522 56.100 0.088 0.000 0.955 214 R CB -0.210 30.130 30.300 0.068 0.000 0.851 214 R HN 0.325 nan 8.270 nan 0.000 0.432 215 K N 0.704 121.154 120.400 0.082 0.000 2.057 215 K HA -0.125 4.194 4.320 -0.001 0.000 0.206 215 K C 2.057 178.751 176.600 0.158 0.000 1.050 215 K CA 0.808 57.149 56.287 0.090 0.000 0.935 215 K CB -0.504 31.999 32.500 0.006 0.000 0.715 215 K HN 0.081 nan 8.250 nan 0.000 0.439 216 L N 1.891 123.202 121.223 0.145 0.000 1.994 216 L HA -0.213 4.127 4.340 -0.001 0.000 0.208 216 L C 2.566 179.652 176.870 0.360 0.000 1.071 216 L CA 1.849 56.835 54.840 0.242 0.000 0.745 216 L CB -0.816 41.393 42.059 0.250 0.000 0.892 216 L HN 0.150 nan 8.230 nan 0.000 0.431 217 Q N -0.560 119.425 119.800 0.309 0.000 2.096 217 Q HA -0.205 4.135 4.340 -0.001 0.000 0.204 217 Q C 2.416 178.625 176.000 0.348 0.000 0.982 217 Q CA 2.414 58.424 55.803 0.346 0.000 0.850 217 Q CB -0.439 28.454 28.738 0.259 0.000 0.901 217 Q HN 0.716 nan 8.270 nan 0.000 0.422 218 S N -1.287 114.592 115.700 0.298 0.000 2.436 218 S HA -0.072 4.398 4.470 -0.001 0.000 0.228 218 S C 1.831 176.615 174.600 0.307 0.000 1.014 218 S CA 0.492 58.852 58.200 0.266 0.000 0.950 218 S CB -0.618 62.702 63.200 0.201 0.000 0.784 218 S HN 0.445 nan 8.310 nan 0.000 0.504 219 F N 2.415 122.498 119.950 0.221 0.000 2.102 219 F HA 0.082 4.608 4.527 -0.001 0.000 0.298 219 F C 1.976 178.026 175.800 0.417 0.000 1.105 219 F CA 1.379 59.545 58.000 0.276 0.000 1.239 219 F CB -0.399 38.708 39.000 0.179 0.000 0.991 219 F HN 0.149 nan 8.300 nan 0.000 0.474 220 L N -0.095 121.458 121.223 0.550 0.000 2.012 220 L HA -0.282 4.057 4.340 -0.001 0.000 0.210 220 L C 2.143 179.255 176.870 0.403 0.000 1.073 220 L CA 1.702 56.856 54.840 0.524 0.000 0.748 220 L CB -0.941 41.324 42.059 0.342 0.000 0.891 220 L HN 0.081 nan 8.230 nan 0.000 0.431 221 D N -0.474 120.086 120.400 0.267 0.000 2.190 221 D HA -0.158 4.481 4.640 -0.001 0.000 0.200 221 D C 2.365 178.711 176.300 0.077 0.000 0.992 221 D CA 1.319 55.408 54.000 0.148 0.000 0.854 221 D CB -0.054 40.811 40.800 0.109 0.000 0.936 221 D HN 0.175 nan 8.370 nan 0.000 0.462 222 S N -0.789 114.948 115.700 0.061 0.000 2.414 222 S HA -0.071 4.398 4.470 -0.001 0.000 0.227 222 S C 1.180 175.581 174.600 -0.332 0.000 1.022 222 S CA 0.711 58.835 58.200 -0.127 0.000 0.958 222 S CB -0.008 63.100 63.200 -0.153 0.000 0.797 222 S HN 0.406 nan 8.310 nan 0.000 0.493 223 H N -1.416 117.535 119.070 -0.198 0.000 2.827 223 H HA 0.428 4.983 4.556 -0.001 0.000 0.269 223 H C -0.662 174.349 175.328 -0.529 0.000 1.031 223 H CA -0.072 55.735 56.048 -0.402 0.000 1.202 223 H CB 0.428 29.814 29.762 -0.628 0.000 1.511 223 H HN 0.205 nan 8.280 nan 0.000 0.517 224 F N 0.223 120.213 119.950 0.067 0.000 2.565 224 F HA 0.448 4.974 4.527 -0.001 0.000 0.313 224 F C -0.363 175.437 175.800 -0.000 0.000 1.091 224 F CA -0.876 57.167 58.000 0.072 0.000 0.915 224 F CB 2.093 41.184 39.000 0.152 0.000 1.208 224 F HN -0.180 nan 8.300 nan 0.000 0.453 225 L N 0.000 121.311 121.223 0.146 0.000 2.949 225 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 225 L CA 0.000 54.869 54.840 0.049 0.000 0.813 225 L CB 0.000 42.068 42.059 0.015 0.000 0.961 225 L HN 0.000 nan 8.230 nan 0.000 0.502