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 1bmn_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETWKGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.153 176.117 0.060 0.000 1.063 16 I CA 0.000 61.325 61.300 0.042 0.000 1.566 16 I CB 0.000 38.038 38.000 0.064 0.000 1.214 17 V N 4.636 124.588 119.914 0.064 0.000 3.742 17 V HA -0.132 3.988 4.120 -0.001 0.000 0.309 17 V C 0.626 176.756 176.094 0.059 0.000 1.513 17 V CA 1.557 63.894 62.300 0.062 0.000 1.570 17 V CB -1.131 30.733 31.823 0.068 0.000 1.101 17 V HN 0.909 nan 8.190 nan 0.000 0.392 18 E N 0.582 120.809 120.200 0.044 0.000 3.070 18 E HA -0.200 4.150 4.350 -0.001 0.000 0.285 18 E C 0.919 177.542 176.600 0.038 0.000 0.972 18 E CA 1.257 57.678 56.400 0.036 0.000 0.915 18 E CB -1.317 28.407 29.700 0.039 0.000 1.466 18 E HN 1.211 nan 8.360 nan 0.000 0.432 19 G N 0.018 108.839 108.800 0.035 0.000 2.504 19 G HA2 0.510 4.469 3.960 -0.001 0.000 0.257 19 G HA3 0.510 4.469 3.960 -0.001 0.000 0.257 19 G C -0.232 174.676 174.900 0.013 0.000 1.451 19 G CA 0.495 45.610 45.100 0.025 0.000 1.059 19 G HN 0.282 nan 8.290 nan 0.000 0.550 20 S N -1.496 114.205 115.700 0.001 0.000 2.535 20 S HA 0.334 4.803 4.470 -0.001 0.000 0.272 20 S C -1.499 173.093 174.600 -0.014 0.000 1.149 20 S CA -0.658 57.541 58.200 -0.001 0.000 0.888 20 S CB 1.484 64.685 63.200 0.003 0.000 1.110 20 S HN 0.473 nan 8.310 nan 0.000 0.463 21 D N 2.602 123.000 120.400 -0.004 0.000 2.525 21 D HA 0.434 5.074 4.640 -0.001 0.000 0.235 21 D C 0.548 176.855 176.300 0.011 0.000 1.137 21 D CA 1.120 55.119 54.000 -0.001 0.000 0.868 21 D CB 0.747 41.565 40.800 0.030 0.000 1.180 21 D HN 0.763 nan 8.370 nan 0.000 0.465 22 A N 2.995 125.820 122.820 0.010 0.000 2.287 22 A HA 0.298 4.618 4.320 -0.001 0.000 0.273 22 A C 0.331 178.005 177.584 0.150 0.000 1.091 22 A CA -0.484 51.570 52.037 0.028 0.000 0.817 22 A CB 0.523 19.499 19.000 -0.040 0.000 1.069 22 A HN 0.610 nan 8.150 nan 0.000 0.492 23 E N 0.234 120.449 120.200 0.024 0.000 2.280 23 E HA 0.332 4.681 4.350 -0.001 0.000 0.264 23 E C -0.399 176.125 176.600 -0.128 0.000 1.064 23 E CA -0.775 55.599 56.400 -0.043 0.000 0.900 23 E CB 0.752 30.405 29.700 -0.078 0.000 1.123 23 E HN 0.467 nan 8.360 nan 0.000 0.418 24 I N 1.328 121.744 120.570 -0.257 0.000 2.692 24 I HA 0.010 4.179 4.170 -0.001 0.000 0.284 24 I C 1.505 177.526 176.117 -0.160 0.000 1.159 24 I CA 0.786 61.919 61.300 -0.277 0.000 1.423 24 I CB -0.240 37.635 38.000 -0.209 0.000 1.380 24 I HN 0.924 nan 8.210 nan 0.000 0.580 25 G N 5.176 113.909 108.800 -0.112 0.000 2.180 25 G HA2 -0.352 3.607 3.960 -0.001 0.000 0.263 25 G HA3 -0.352 3.607 3.960 -0.001 0.000 0.263 25 G C 1.015 175.706 174.900 -0.349 0.000 0.989 25 G CA 0.788 45.752 45.100 -0.228 0.000 0.692 25 G HN 0.670 nan 8.290 nan 0.000 0.526 26 M N -0.204 119.204 119.600 -0.321 0.000 2.254 26 M HA 0.115 4.594 4.480 -0.001 0.000 0.265 26 M C 0.848 176.760 176.300 -0.647 0.000 1.066 26 M CA 1.811 56.873 55.300 -0.396 0.000 1.123 26 M CB 0.234 32.675 32.600 -0.265 0.000 1.388 26 M HN 0.159 nan 8.290 nan 0.000 0.425 27 S N 0.957 116.239 115.700 -0.697 0.000 2.204 27 S HA 0.275 4.745 4.470 -0.001 0.000 0.178 27 S C -1.963 171.926 174.600 -1.184 0.000 1.493 27 S CA -0.977 56.562 58.200 -1.103 0.000 1.266 27 S CB 0.754 63.605 63.200 -0.581 0.000 1.232 27 S HN 0.297 nan 8.310 nan 0.000 0.406 28 P HA -0.076 nan 4.420 nan 0.000 0.234 28 P C 0.446 177.532 177.300 -0.357 0.000 1.162 28 P CA 0.834 63.557 63.100 -0.627 0.000 0.759 28 P CB -0.301 31.113 31.700 -0.477 0.000 0.813 29 W N -1.393 119.895 121.300 -0.021 0.000 3.013 29 W HA 0.411 5.070 4.660 -0.001 0.000 0.280 29 W C 0.719 177.272 176.519 0.055 0.000 1.249 29 W CA -0.551 56.802 57.345 0.012 0.000 1.577 29 W CB -1.421 28.043 29.460 0.008 0.000 1.057 29 W HN -0.204 nan 8.180 nan 0.000 0.613 30 Q N 2.312 122.143 119.800 0.051 0.000 2.304 30 Q HA 0.239 4.579 4.340 -0.001 0.000 0.301 30 Q C -0.728 175.404 176.000 0.220 0.000 1.063 30 Q CA 0.600 56.481 55.803 0.130 0.000 0.947 30 Q CB 0.743 29.447 28.738 -0.058 0.000 1.201 30 Q HN 0.121 nan 8.270 nan 0.000 0.389 31 V N 5.440 125.524 119.914 0.284 0.000 2.789 31 V HA 0.451 4.571 4.120 -0.001 0.000 0.311 31 V C -0.443 175.870 176.094 0.364 0.000 1.073 31 V CA -0.877 61.595 62.300 0.288 0.000 0.921 31 V CB 2.041 34.002 31.823 0.230 0.000 1.009 31 V HN 0.950 nan 8.190 nan 0.000 0.426 32 M N 3.782 123.553 119.600 0.285 0.000 2.423 32 M HA 0.642 5.121 4.480 -0.001 0.000 0.335 32 M C -1.879 174.519 176.300 0.165 0.000 1.177 32 M CA -0.797 54.631 55.300 0.215 0.000 1.038 32 M CB 1.557 34.074 32.600 -0.139 0.000 1.641 32 M HN 0.523 nan 8.290 nan 0.000 0.455 33 L N 4.864 126.198 121.223 0.185 0.000 2.298 33 L HA 0.512 4.851 4.340 -0.001 0.000 0.284 33 L C -1.635 175.368 176.870 0.221 0.000 1.013 33 L CA 0.069 55.009 54.840 0.168 0.000 0.824 33 L CB 1.163 43.300 42.059 0.129 0.000 1.221 33 L HN 0.590 nan 8.230 nan 0.000 0.418 34 F N 4.436 124.385 119.950 -0.002 0.000 2.482 34 F HA 0.551 5.077 4.527 -0.001 0.000 0.331 34 F C 0.567 176.356 175.800 -0.018 0.000 1.115 34 F CA -0.525 57.462 58.000 -0.022 0.000 0.955 34 F CB 1.126 40.103 39.000 -0.039 0.000 1.136 34 F HN 0.464 nan 8.300 nan 0.000 0.452 35 R N 1.359 121.585 120.500 -0.457 0.000 2.811 35 R HA 0.371 4.710 4.340 -0.001 0.000 0.237 35 R C -0.350 175.695 176.300 -0.425 0.000 1.231 35 R CA -0.282 55.608 56.100 -0.349 0.000 1.070 35 R CB 0.576 30.696 30.300 -0.300 0.000 1.126 35 R HN 0.687 nan 8.270 nan 0.000 0.540 36 S N 3.010 118.635 115.700 -0.124 0.000 2.429 36 S HA 0.149 4.618 4.470 -0.001 0.000 0.292 36 S C -1.719 172.822 174.600 -0.098 0.000 1.183 36 S CA -1.120 57.019 58.200 -0.102 0.000 1.088 36 S CB 0.258 63.418 63.200 -0.066 0.000 1.018 36 S HN 0.402 nan 8.310 nan 0.000 0.511 37 P HA 0.115 nan 4.420 nan 0.000 0.272 37 P C -0.807 176.363 177.300 -0.218 0.000 1.223 37 P CA -0.476 62.549 63.100 -0.124 0.000 0.784 37 P CB 0.554 32.195 31.700 -0.098 0.000 0.923 38 Q N 1.670 121.328 119.800 -0.237 0.000 2.323 38 Q HA 0.197 4.537 4.340 -0.001 0.000 0.257 38 Q C 0.236 175.930 176.000 -0.509 0.000 1.022 38 Q CA 0.079 55.589 55.803 -0.489 0.000 0.919 38 Q CB 0.543 29.169 28.738 -0.186 0.000 1.220 38 Q HN 0.516 nan 8.270 nan 0.000 0.427 39 E N 1.988 121.736 120.200 -0.753 0.000 2.412 39 E HA 0.388 4.737 4.350 -0.001 0.000 0.279 39 E C -1.300 175.131 176.600 -0.280 0.000 0.984 39 E CA -0.977 55.215 56.400 -0.346 0.000 0.788 39 E CB 1.209 30.802 29.700 -0.179 0.000 1.277 39 E HN 0.394 nan 8.360 nan 0.000 0.455 40 L N 3.127 124.368 121.223 0.029 0.000 2.360 40 L HA 0.199 4.539 4.340 -0.001 0.000 0.276 40 L C -0.021 176.886 176.870 0.061 0.000 1.121 40 L CA -0.269 54.651 54.840 0.133 0.000 0.845 40 L CB 0.318 42.467 42.059 0.150 0.000 1.143 40 L HN 0.735 nan 8.230 nan 0.000 0.452 41 L N 4.612 125.873 121.223 0.064 0.000 2.189 41 L HA 0.181 4.520 4.340 -0.001 0.000 0.199 41 L C 0.502 177.417 176.870 0.075 0.000 1.074 41 L CA 0.314 55.179 54.840 0.041 0.000 0.783 41 L CB 0.340 42.408 42.059 0.014 0.000 0.955 41 L HN 0.644 nan 8.230 nan 0.000 0.460 42 c N -2.175 116.490 118.600 0.108 0.000 3.272 42 c HA 0.647 5.216 4.570 -0.001 0.000 0.363 42 c C 0.064 174.268 174.090 0.191 0.000 1.514 42 c CA -0.840 55.564 56.329 0.124 0.000 1.185 42 c CB 1.163 43.706 42.510 0.055 0.000 1.716 42 c HN 0.427 nan 8.230 nan 0.000 0.440 43 G N -0.165 108.758 108.800 0.204 0.000 2.537 43 G HA2 0.904 4.863 3.960 -0.001 0.000 0.323 43 G HA3 0.904 4.863 3.960 -0.001 0.000 0.323 43 G C -0.762 174.266 174.900 0.213 0.000 1.207 43 G CA 0.426 45.682 45.100 0.260 0.000 0.976 43 G HN 1.493 nan 8.290 nan 0.000 0.487 44 A N -0.568 122.392 122.820 0.234 0.000 2.593 44 A HA 0.941 5.260 4.320 -0.001 0.000 0.304 44 A C -0.461 177.267 177.584 0.241 0.000 1.233 44 A CA 0.136 52.303 52.037 0.217 0.000 0.661 44 A CB 1.165 20.285 19.000 0.200 0.000 1.338 44 A HN 2.117 nan 8.150 nan 0.000 0.495 45 S N -0.984 114.861 115.700 0.242 0.000 2.533 45 S HA 0.615 5.084 4.470 -0.001 0.000 0.271 45 S C -1.470 173.284 174.600 0.257 0.000 1.143 45 S CA -0.476 57.885 58.200 0.268 0.000 0.891 45 S CB 1.195 64.548 63.200 0.255 0.000 1.105 45 S HN 1.621 nan 8.310 nan 0.000 0.468 46 L N 3.493 124.883 121.223 0.278 0.000 2.265 46 L HA 0.577 4.916 4.340 -0.001 0.000 0.288 46 L C 0.705 177.704 176.870 0.214 0.000 1.058 46 L CA -0.422 54.567 54.840 0.248 0.000 0.809 46 L CB 0.647 42.842 42.059 0.226 0.000 1.179 46 L HN 0.889 nan 8.230 nan 0.000 0.429 47 I N 0.614 121.314 120.570 0.217 0.000 3.939 47 I HA 0.327 4.497 4.170 -0.001 0.000 0.313 47 I C 0.595 176.821 176.117 0.181 0.000 1.274 47 I CA 0.400 61.798 61.300 0.163 0.000 1.301 47 I CB 0.135 38.228 38.000 0.155 0.000 1.105 47 I HN 0.615 nan 8.210 nan 0.000 0.427 48 S N 1.036 116.902 115.700 0.277 0.000 3.121 48 S HA 0.270 4.739 4.470 -0.001 0.000 0.324 48 S C -0.047 174.802 174.600 0.414 0.000 1.192 48 S CA 0.166 58.563 58.200 0.330 0.000 0.937 48 S CB 0.991 64.406 63.200 0.359 0.000 1.336 48 S HN 0.274 nan 8.310 nan 0.000 0.664 49 D N -0.429 120.180 120.400 0.347 0.000 2.333 49 D HA 0.174 4.813 4.640 -0.001 0.000 0.208 49 D C 1.305 177.675 176.300 0.118 0.000 0.984 49 D CA 0.257 54.389 54.000 0.220 0.000 0.873 49 D CB -0.070 40.684 40.800 -0.077 0.000 0.935 49 D HN 0.432 nan 8.370 nan 0.000 0.521 50 R N -1.615 118.937 120.500 0.088 0.000 2.535 50 R HA 0.278 4.618 4.340 -0.001 0.000 0.323 50 R C -1.013 175.064 176.300 -0.371 0.000 0.979 50 R CA -0.407 55.593 56.100 -0.167 0.000 1.120 50 R CB 0.554 30.670 30.300 -0.306 0.000 1.306 50 R HN 0.081 nan 8.270 nan 0.000 0.540 51 W N 0.048 121.423 121.300 0.126 0.000 2.839 51 W HA 0.505 5.165 4.660 -0.001 0.000 0.334 51 W C -0.834 175.771 176.519 0.142 0.000 1.064 51 W CA -0.765 56.657 57.345 0.128 0.000 1.236 51 W CB 1.710 31.233 29.460 0.105 0.000 1.405 51 W HN -0.370 nan 8.180 nan 0.000 0.478 52 V N 4.407 124.554 119.914 0.389 0.000 2.656 52 V HA 0.460 4.579 4.120 -0.001 0.000 0.307 52 V C -0.952 175.329 176.094 0.311 0.000 1.051 52 V CA -1.051 61.427 62.300 0.297 0.000 0.893 52 V CB 1.658 33.614 31.823 0.222 0.000 0.999 52 V HN 0.372 nan 8.190 nan 0.000 0.426 53 L N 4.036 125.422 121.223 0.272 0.000 2.317 53 L HA 0.887 5.226 4.340 -0.001 0.000 0.281 53 L C 0.003 177.009 176.870 0.227 0.000 1.024 53 L CA 0.902 55.898 54.840 0.261 0.000 0.810 53 L CB 1.831 44.035 42.059 0.242 0.000 1.240 53 L HN 0.891 nan 8.230 nan 0.000 0.427 54 T N 2.815 117.494 114.554 0.209 0.000 2.681 54 T HA 0.823 5.173 4.350 -0.001 0.000 0.296 54 T C -1.235 173.540 174.700 0.125 0.000 1.157 54 T CA -0.050 62.145 62.100 0.158 0.000 1.025 54 T CB 1.145 70.087 68.868 0.123 0.000 1.441 54 T HN 0.864 nan 8.240 nan 0.000 0.504 55 A N 0.533 123.389 122.820 0.060 0.000 2.316 55 A HA 0.729 5.048 4.320 -0.001 0.000 0.284 55 A C 1.465 178.994 177.584 -0.091 0.000 1.115 55 A CA 0.259 52.312 52.037 0.025 0.000 0.812 55 A CB 0.249 19.255 19.000 0.010 0.000 1.064 55 A HN 1.191 nan 8.150 nan 0.000 0.489 56 A N 0.862 123.586 122.820 -0.160 0.000 1.898 56 A HA -0.098 4.222 4.320 -0.001 0.000 0.216 56 A C 1.675 179.079 177.584 -0.299 0.000 1.181 56 A CA 1.938 53.753 52.037 -0.369 0.000 0.620 56 A CB -1.213 17.214 19.000 -0.954 0.000 0.819 56 A HN 1.280 nan 8.150 nan 0.000 0.442 57 H N -2.574 116.392 119.070 -0.173 0.000 2.568 57 H HA -0.008 4.547 4.556 -0.001 0.000 0.281 57 H C 1.494 176.848 175.328 0.044 0.000 1.028 57 H CA 1.050 57.127 56.048 0.048 0.000 1.199 57 H CB -0.854 29.009 29.762 0.168 0.000 1.352 57 H HN 0.319 nan 8.280 nan 0.000 0.605 58 c N 0.385 118.737 118.600 -0.414 0.000 2.464 58 c HA 0.215 4.784 4.570 -0.001 0.000 0.278 58 c C 1.082 175.112 174.090 -0.100 0.000 1.375 58 c CA -0.052 56.111 56.329 -0.276 0.000 1.761 58 c CB -0.723 41.658 42.510 -0.215 0.000 1.944 58 c HN 0.472 nan 8.230 nan 0.000 0.509 59 L N -0.090 121.089 121.223 -0.073 0.000 2.298 59 L HA 0.448 4.787 4.340 -0.001 0.000 0.268 59 L C 0.760 177.622 176.870 -0.014 0.000 1.010 59 L CA -0.247 54.574 54.840 -0.031 0.000 0.812 59 L CB 0.982 43.032 42.059 -0.017 0.000 1.331 59 L HN 0.090 nan 8.230 nan 0.000 0.450 60 T N -3.842 110.692 114.554 -0.033 0.000 2.849 60 T HA 0.227 4.577 4.350 -0.001 0.000 0.276 60 T C 0.906 175.583 174.700 -0.039 0.000 0.971 60 T CA -0.762 61.315 62.100 -0.037 0.000 0.949 60 T CB 0.962 69.807 68.868 -0.037 0.000 1.093 60 T HN 0.523 nan 8.240 nan 0.000 0.545 61 E N 1.317 121.487 120.200 -0.050 0.000 2.055 61 E HA -0.216 4.133 4.350 -0.001 0.000 0.209 61 E C 1.153 177.731 176.600 -0.035 0.000 1.036 61 E CA 1.726 58.095 56.400 -0.052 0.000 0.849 61 E CB -0.843 28.817 29.700 -0.067 0.000 0.767 61 E HN 0.665 nan 8.360 nan 0.000 0.461 62 N N 1.049 119.729 118.700 -0.034 0.000 2.389 62 N HA 0.021 4.760 4.740 -0.001 0.000 0.237 62 N C -0.290 175.204 175.510 -0.026 0.000 1.148 62 N CA 0.108 53.142 53.050 -0.026 0.000 0.854 62 N CB 0.313 38.784 38.487 -0.025 0.000 1.115 62 N HN 0.056 nan 8.380 nan 0.000 0.492 63 D N -0.626 119.757 120.400 -0.028 0.000 2.360 63 D HA 0.168 4.807 4.640 -0.001 0.000 0.210 63 D C -0.048 176.230 176.300 -0.036 0.000 1.047 63 D CA 0.300 54.278 54.000 -0.036 0.000 0.854 63 D CB 0.465 41.242 40.800 -0.039 0.000 0.936 63 D HN 0.343 nan 8.370 nan 0.000 0.514 64 L N -2.949 118.264 121.223 -0.016 0.000 2.491 64 L HA 0.603 4.942 4.340 -0.001 0.000 0.254 64 L C -1.469 175.424 176.870 0.039 0.000 1.048 64 L CA -1.095 53.749 54.840 0.006 0.000 0.855 64 L CB 1.824 43.889 42.059 0.011 0.000 1.466 64 L HN -0.346 nan 8.230 nan 0.000 0.409 65 L N 0.751 122.028 121.223 0.090 0.000 2.333 65 L HA 0.769 5.108 4.340 -0.001 0.000 0.263 65 L C -1.030 175.911 176.870 0.119 0.000 1.014 65 L CA -1.240 53.663 54.840 0.105 0.000 0.820 65 L CB 2.465 44.613 42.059 0.147 0.000 1.352 65 L HN 0.429 nan 8.230 nan 0.000 0.421 66 V N 1.930 121.897 119.914 0.089 0.000 2.384 66 V HA 0.437 4.556 4.120 -0.001 0.000 0.287 66 V C -0.382 175.752 176.094 0.067 0.000 1.020 66 V CA -0.531 61.823 62.300 0.091 0.000 0.850 66 V CB 1.613 33.490 31.823 0.090 0.000 0.987 66 V HN 0.636 nan 8.190 nan 0.000 0.436 67 R N 6.024 126.552 120.500 0.046 0.000 2.288 67 R HA 0.649 4.989 4.340 -0.001 0.000 0.326 67 R C -1.014 175.310 176.300 0.040 0.000 0.959 67 R CA -0.376 55.719 56.100 -0.007 0.000 0.834 67 R CB 1.433 31.648 30.300 -0.142 0.000 1.157 67 R HN 0.589 nan 8.270 nan 0.000 0.470 68 I N 0.547 121.155 120.570 0.063 0.000 2.493 68 I HA 0.433 4.603 4.170 -0.001 0.000 0.298 68 I C 1.090 177.257 176.117 0.082 0.000 0.998 68 I CA -0.523 60.839 61.300 0.103 0.000 1.137 68 I CB 1.976 40.052 38.000 0.125 0.000 1.310 68 I HN 0.862 nan 8.210 nan 0.000 0.445 69 G N 3.405 112.271 108.800 0.109 0.000 2.141 69 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.242 69 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.242 69 G C 0.123 175.060 174.900 0.060 0.000 0.982 69 G CA -0.381 44.780 45.100 0.102 0.000 0.662 69 G HN 0.602 nan 8.290 nan 0.000 0.527 70 K N -0.808 119.657 120.400 0.109 0.000 2.126 70 K HA 0.582 4.902 4.320 -0.001 0.000 0.257 70 K C 0.851 177.659 176.600 0.348 0.000 1.007 70 K CA -0.396 55.957 56.287 0.110 0.000 0.928 70 K CB 1.124 33.589 32.500 -0.058 0.000 1.013 70 K HN 0.333 nan 8.250 nan 0.000 0.473 71 H N -0.633 118.545 119.070 0.181 0.000 2.006 71 H HA 0.052 4.607 4.556 -0.001 0.000 0.189 71 H C -0.033 175.477 175.328 0.302 0.000 0.887 71 H CA 0.010 56.207 56.048 0.248 0.000 0.958 71 H CB 0.907 30.716 29.762 0.078 0.000 1.163 71 H HN 0.520 nan 8.280 nan 0.000 0.364 72 S N 1.513 117.278 115.700 0.107 0.000 2.531 72 S HA 0.094 4.564 4.470 -0.001 0.000 0.279 72 S C 1.379 175.891 174.600 -0.147 0.000 1.305 72 S CA -0.323 57.875 58.200 -0.004 0.000 1.058 72 S CB 1.208 64.393 63.200 -0.025 0.000 0.899 72 S HN 0.520 nan 8.310 nan 0.000 0.493 73 R N 2.489 122.900 120.500 -0.150 0.000 2.070 73 R HA -0.109 4.231 4.340 -0.001 0.000 0.233 73 R C 1.906 177.987 176.300 -0.366 0.000 1.137 73 R CA 2.425 58.256 56.100 -0.448 0.000 0.945 73 R CB -0.900 29.354 30.300 -0.078 0.000 0.845 73 R HN 0.856 nan 8.270 nan 0.000 0.430 74 T N -0.731 113.719 114.554 -0.173 0.000 3.010 74 T HA 0.035 4.385 4.350 -0.001 0.000 0.252 74 T C 1.073 175.712 174.700 -0.103 0.000 1.047 74 T CA -0.002 62.030 62.100 -0.113 0.000 1.140 74 T CB -0.234 68.611 68.868 -0.040 0.000 0.885 74 T HN 0.370 nan 8.240 nan 0.000 0.464 75 R N 0.179 120.624 120.500 -0.091 0.000 2.726 75 R HA 0.427 4.767 4.340 -0.001 0.000 0.272 75 R C 0.015 176.274 176.300 -0.068 0.000 1.097 75 R CA -0.821 55.244 56.100 -0.057 0.000 1.198 75 R CB 0.216 30.491 30.300 -0.042 0.000 1.114 75 R HN 0.289 nan 8.270 nan 0.000 0.550 76 Y N 0.322 120.545 120.300 -0.128 0.000 2.645 76 Y HA 0.533 5.083 4.550 -0.001 0.000 0.341 76 Y C -0.500 175.331 175.900 -0.115 0.000 1.234 76 Y CA -1.409 56.606 58.100 -0.142 0.000 1.352 76 Y CB 1.182 39.574 38.460 -0.115 0.000 1.556 76 Y HN 0.779 nan 8.280 nan 0.000 0.607 77 R N 1.441 121.459 120.500 -0.804 0.000 2.725 77 R HA 0.185 4.524 4.340 -0.001 0.000 0.254 77 R C -1.278 174.851 176.300 -0.286 0.000 1.076 77 R CA -0.162 55.598 56.100 -0.566 0.000 0.940 77 R CB 0.542 30.720 30.300 -0.203 0.000 1.260 77 R HN 0.863 nan 8.270 nan 0.000 0.466 78 N N 1.568 120.157 118.700 -0.185 0.000 2.925 78 N HA -0.178 4.561 4.740 -0.001 0.000 0.244 78 N C -0.165 175.247 175.510 -0.162 0.000 1.000 78 N CA 1.899 54.879 53.050 -0.117 0.000 0.895 78 N CB -1.054 37.383 38.487 -0.084 0.000 1.119 78 N HN 0.639 nan 8.380 nan 0.000 0.569 79 I N -0.566 119.856 120.570 -0.247 0.000 3.493 79 I HA 0.036 4.205 4.170 -0.001 0.000 0.262 79 I C 0.976 176.967 176.117 -0.210 0.000 1.085 79 I CA -0.330 60.756 61.300 -0.356 0.000 1.692 79 I CB -0.050 37.574 38.000 -0.625 0.000 1.712 79 I HN 0.122 nan 8.210 nan 0.000 0.412 80 E N 3.860 123.922 120.200 -0.231 0.000 2.410 80 E HA 0.112 4.462 4.350 -0.001 0.000 0.255 80 E C -0.347 176.222 176.600 -0.051 0.000 1.194 80 E CA -0.136 56.190 56.400 -0.123 0.000 0.955 80 E CB 1.098 30.703 29.700 -0.159 0.000 0.988 80 E HN -0.008 nan 8.360 nan 0.000 0.461 81 K N 2.180 122.587 120.400 0.011 0.000 2.468 81 K HA 0.361 4.680 4.320 -0.001 0.000 0.252 81 K C -1.456 175.175 176.600 0.052 0.000 0.932 81 K CA -0.763 55.552 56.287 0.047 0.000 0.794 81 K CB 1.395 33.937 32.500 0.069 0.000 1.241 81 K HN 0.645 nan 8.250 nan 0.000 0.428 82 I N 2.488 123.094 120.570 0.060 0.000 2.378 82 I HA 0.242 4.411 4.170 -0.001 0.000 0.291 82 I C 0.029 176.173 176.117 0.044 0.000 0.992 82 I CA -0.509 60.821 61.300 0.049 0.000 1.154 82 I CB 2.012 40.041 38.000 0.048 0.000 1.315 82 I HN 0.412 nan 8.210 nan 0.000 0.448 83 S N 6.421 122.148 115.700 0.045 0.000 2.718 83 S HA 0.674 5.143 4.470 -0.001 0.000 0.300 83 S C -0.398 174.217 174.600 0.026 0.000 1.117 83 S CA -0.842 57.377 58.200 0.032 0.000 1.002 83 S CB 1.972 65.193 63.200 0.035 0.000 1.092 83 S HN 0.472 nan 8.310 nan 0.000 0.542 84 M N 1.772 121.377 119.600 0.008 0.000 2.456 84 M HA 0.462 4.941 4.480 -0.001 0.000 0.324 84 M C -1.383 174.906 176.300 -0.019 0.000 1.124 84 M CA -0.560 54.740 55.300 -0.001 0.000 0.959 84 M CB 1.428 34.023 32.600 -0.007 0.000 1.692 84 M HN 0.406 nan 8.290 nan 0.000 0.444 85 L N 1.679 122.888 121.223 -0.024 0.000 2.305 85 L HA 0.275 4.614 4.340 -0.001 0.000 0.281 85 L C 1.096 177.924 176.870 -0.070 0.000 1.085 85 L CA -0.125 54.686 54.840 -0.048 0.000 0.813 85 L CB 0.850 42.885 42.059 -0.039 0.000 1.157 85 L HN 0.847 nan 8.230 nan 0.000 0.436 86 E N 1.927 122.069 120.200 -0.097 0.000 2.060 86 E HA -0.038 4.312 4.350 -0.001 0.000 0.189 86 E C 0.101 176.622 176.600 -0.132 0.000 0.974 86 E CA 0.839 57.179 56.400 -0.100 0.000 0.808 86 E CB 0.606 30.243 29.700 -0.104 0.000 0.768 86 E HN 0.437 nan 8.360 nan 0.000 0.453 87 K N -0.140 120.151 120.400 -0.182 0.000 2.527 87 K HA 0.426 4.746 4.320 -0.001 0.000 0.260 87 K C -1.762 174.611 176.600 -0.379 0.000 0.937 87 K CA -0.397 55.697 56.287 -0.322 0.000 0.826 87 K CB 1.536 33.775 32.500 -0.435 0.000 1.359 87 K HN -0.045 nan 8.250 nan 0.000 0.434 88 I N 4.143 124.462 120.570 -0.420 0.000 2.378 88 I HA 0.350 4.519 4.170 -0.001 0.000 0.291 88 I C -1.024 174.877 176.117 -0.360 0.000 0.992 88 I CA -0.891 60.264 61.300 -0.241 0.000 1.154 88 I CB 1.081 39.024 38.000 -0.094 0.000 1.315 88 I HN 0.554 nan 8.210 nan 0.000 0.448 89 Y N 6.726 127.124 120.300 0.163 0.000 2.388 89 Y HA 0.502 5.051 4.550 -0.001 0.000 0.328 89 Y C 0.077 176.206 175.900 0.381 0.000 0.963 89 Y CA -0.566 57.671 58.100 0.228 0.000 1.240 89 Y CB 0.947 39.535 38.460 0.213 0.000 1.118 89 Y HN 0.313 nan 8.280 nan 0.000 0.484 90 I N 3.187 124.002 120.570 0.408 0.000 2.428 90 I HA 0.148 4.317 4.170 -0.001 0.000 0.296 90 I C 0.455 176.733 176.117 0.267 0.000 0.985 90 I CA -0.951 60.527 61.300 0.296 0.000 1.260 90 I CB 0.887 38.988 38.000 0.169 0.000 1.389 90 I HN 0.574 nan 8.210 nan 0.000 0.484 91 H N 8.432 127.396 119.070 -0.176 0.000 3.070 91 H HA 0.027 4.582 4.556 -0.001 0.000 0.313 91 H C -1.581 173.684 175.328 -0.105 0.000 0.997 91 H CA -0.970 54.724 56.048 -0.590 0.000 1.438 91 H CB 1.191 30.439 29.762 -0.858 0.000 1.455 91 H HN 0.353 nan 8.280 nan 0.000 0.575 92 P HA -0.078 nan 4.420 nan 0.000 0.231 92 P C 0.722 178.133 177.300 0.185 0.000 1.158 92 P CA 0.776 63.948 63.100 0.120 0.000 0.763 92 P CB 0.466 32.217 31.700 0.085 0.000 0.805 93 R N -1.536 119.171 120.500 0.345 0.000 2.543 93 R HA 0.138 4.477 4.340 -0.001 0.000 0.323 93 R C 0.224 176.559 176.300 0.060 0.000 1.002 93 R CA -0.863 55.327 56.100 0.151 0.000 1.106 93 R CB -0.888 29.476 30.300 0.108 0.000 1.280 93 R HN 0.220 nan 8.270 nan 0.000 0.549 94 Y N 2.237 122.548 120.300 0.017 0.000 2.721 94 Y HA 0.019 4.569 4.550 -0.001 0.000 0.329 94 Y C 0.117 176.001 175.900 -0.028 0.000 1.211 94 Y CA -0.391 57.702 58.100 -0.013 0.000 1.512 94 Y CB 0.214 38.716 38.460 0.071 0.000 1.249 94 Y HN -0.152 nan 8.280 nan 0.000 0.549 95 N N 8.650 127.094 118.700 -0.427 0.000 2.949 95 N HA 0.029 4.769 4.740 -0.001 0.000 0.243 95 N C -0.330 174.795 175.510 -0.641 0.000 1.113 95 N CA -0.546 52.172 53.050 -0.552 0.000 0.980 95 N CB -0.175 38.124 38.487 -0.314 0.000 1.256 95 N HN 0.867 nan 8.380 nan 0.000 0.508 96 W N 4.124 124.888 121.300 -0.893 0.000 2.423 96 W HA 0.131 4.791 4.660 -0.001 0.000 0.447 96 W C 0.712 177.051 176.519 -0.299 0.000 0.711 96 W CA -0.485 56.518 57.345 -0.569 0.000 2.283 96 W CB -0.813 28.377 29.460 -0.451 0.000 0.914 96 W HN 0.488 nan 8.180 nan 0.000 0.641 97 E N 2.214 122.238 120.200 -0.293 0.000 2.114 97 E HA -0.349 4.001 4.350 -0.001 0.000 0.199 97 E C 1.150 177.586 176.600 -0.273 0.000 1.008 97 E CA 2.276 58.533 56.400 -0.239 0.000 0.810 97 E CB -0.534 29.032 29.700 -0.223 0.000 0.739 97 E HN 0.370 nan 8.360 nan 0.000 0.456 98 N N 0.005 118.531 118.700 -0.291 0.000 2.143 98 N HA 0.091 4.830 4.740 -0.001 0.000 0.229 98 N C 0.228 175.522 175.510 -0.360 0.000 1.294 98 N CA 0.033 52.856 53.050 -0.378 0.000 0.883 98 N CB 0.276 38.586 38.487 -0.295 0.000 1.148 98 N HN 0.262 nan 8.380 nan 0.000 0.511 99 L N 0.354 121.443 121.223 -0.223 0.000 3.865 99 L HA -0.246 4.093 4.340 -0.001 0.000 0.408 99 L C -0.592 176.326 176.870 0.080 0.000 1.209 99 L CA 0.621 55.453 54.840 -0.013 0.000 0.940 99 L CB -1.600 40.450 42.059 -0.014 0.000 1.971 99 L HN 0.282 nan 8.230 nan 0.000 0.899 100 D N 0.842 121.229 120.400 -0.021 0.000 2.414 100 D HA 0.237 4.876 4.640 -0.001 0.000 0.242 100 D C 0.822 177.150 176.300 0.046 0.000 1.129 100 D CA 0.319 54.321 54.000 0.004 0.000 0.885 100 D CB 0.459 41.220 40.800 -0.066 0.000 1.198 100 D HN 0.183 nan 8.370 nan 0.000 0.437 101 R N 1.616 122.115 120.500 -0.002 0.000 3.267 101 R HA -0.208 4.132 4.340 -0.001 0.000 0.254 101 R C -0.976 175.344 176.300 0.034 0.000 0.993 101 R CA 0.446 56.473 56.100 -0.122 0.000 0.670 101 R CB -1.422 28.627 30.300 -0.417 0.000 1.125 101 R HN 0.461 nan 8.270 nan 0.000 0.434 102 D N 1.394 121.866 120.400 0.120 0.000 2.483 102 D HA 0.386 5.025 4.640 -0.001 0.000 0.220 102 D C -0.309 176.004 176.300 0.021 0.000 1.173 102 D CA 0.045 54.109 54.000 0.107 0.000 0.964 102 D CB 0.257 41.204 40.800 0.246 0.000 1.046 102 D HN 0.374 nan 8.370 nan 0.000 0.517 103 I N 1.558 122.081 120.570 -0.079 0.000 2.743 103 I HA 0.609 4.778 4.170 -0.001 0.000 0.292 103 I C -1.806 174.329 176.117 0.031 0.000 1.343 103 I CA -0.480 60.831 61.300 0.017 0.000 1.038 103 I CB 1.590 39.633 38.000 0.073 0.000 1.311 103 I HN 0.333 nan 8.210 nan 0.000 0.426 104 A N 6.290 129.222 122.820 0.187 0.000 2.515 104 A HA 0.909 5.228 4.320 -0.001 0.000 0.296 104 A C -2.258 175.586 177.584 0.435 0.000 1.094 104 A CA -0.495 51.728 52.037 0.310 0.000 0.718 104 A CB 1.975 21.067 19.000 0.152 0.000 1.307 104 A HN 0.542 nan 8.150 nan 0.000 0.408 105 L N 0.748 122.286 121.223 0.526 0.000 2.370 105 L HA 0.794 5.133 4.340 -0.001 0.000 0.266 105 L C -0.725 176.460 176.870 0.526 0.000 1.002 105 L CA -0.281 54.869 54.840 0.516 0.000 0.818 105 L CB 1.839 44.163 42.059 0.442 0.000 1.325 105 L HN 0.786 nan 8.230 nan 0.000 0.418 106 M N 3.342 123.228 119.600 0.476 0.000 2.263 106 M HA 0.405 4.885 4.480 -0.001 0.000 0.295 106 M C -0.937 175.439 176.300 0.126 0.000 1.028 106 M CA -0.966 54.497 55.300 0.272 0.000 0.921 106 M CB 2.023 34.719 32.600 0.160 0.000 1.601 106 M HN 0.304 nan 8.290 nan 0.000 0.440 107 K N 4.098 124.444 120.400 -0.089 0.000 2.267 107 K HA 0.524 4.843 4.320 -0.001 0.000 0.282 107 K C -1.201 175.228 176.600 -0.286 0.000 1.078 107 K CA -0.136 55.851 56.287 -0.501 0.000 0.903 107 K CB 0.369 32.581 32.500 -0.479 0.000 1.111 107 K HN 0.706 nan 8.250 nan 0.000 0.475 108 L N 5.395 126.451 121.223 -0.279 0.000 2.416 108 L HA 0.154 4.493 4.340 -0.001 0.000 0.272 108 L C 1.497 178.279 176.870 -0.146 0.000 1.161 108 L CA -0.445 54.307 54.840 -0.147 0.000 0.845 108 L CB 0.664 42.669 42.059 -0.091 0.000 1.119 108 L HN 0.623 nan 8.230 nan 0.000 0.464 109 K N 2.003 122.348 120.400 -0.091 0.000 2.113 109 K HA -0.084 4.236 4.320 -0.001 0.000 0.208 109 K C 0.109 176.670 176.600 -0.065 0.000 1.047 109 K CA 1.552 57.796 56.287 -0.072 0.000 0.928 109 K CB -0.000 32.472 32.500 -0.046 0.000 0.716 109 K HN 0.548 nan 8.250 nan 0.000 0.446 110 K N 0.180 120.546 120.400 -0.058 0.000 2.498 110 K HA 0.262 4.582 4.320 -0.001 0.000 0.254 110 K C -2.762 173.810 176.600 -0.046 0.000 0.933 110 K CA -1.881 54.378 56.287 -0.047 0.000 0.806 110 K CB 2.582 35.064 32.500 -0.029 0.000 1.301 110 K HN -0.149 nan 8.250 nan 0.000 0.432 111 P HA -0.020 nan 4.420 nan 0.000 0.271 111 P C -0.039 177.240 177.300 -0.035 0.000 1.226 111 P CA -0.239 62.832 63.100 -0.049 0.000 0.765 111 P CB 0.876 32.532 31.700 -0.073 0.000 0.835 112 V N 3.588 123.513 119.914 0.019 0.000 3.096 112 V HA 0.342 4.461 4.120 -0.001 0.000 0.306 112 V C 0.314 176.403 176.094 -0.009 0.000 1.088 112 V CA -0.067 62.270 62.300 0.062 0.000 1.129 112 V CB 0.750 32.670 31.823 0.162 0.000 1.014 112 V HN 0.789 nan 8.190 nan 0.000 0.486 113 A N 5.433 128.272 122.820 0.032 0.000 2.303 113 A HA 0.774 5.093 4.320 -0.001 0.000 0.317 113 A C -0.790 176.927 177.584 0.222 0.000 1.149 113 A CA -0.528 51.491 52.037 -0.031 0.000 0.822 113 A CB 0.514 19.514 19.000 0.001 0.000 1.131 113 A HN 0.654 nan 8.150 nan 0.000 0.493 114 F N 1.209 121.185 119.950 0.043 0.000 2.385 114 F HA 0.627 5.153 4.527 -0.001 0.000 0.336 114 F C 1.129 176.973 175.800 0.074 0.000 1.100 114 F CA -0.689 57.347 58.000 0.060 0.000 1.116 114 F CB 1.468 40.492 39.000 0.039 0.000 1.166 114 F HN 0.745 nan 8.300 nan 0.000 0.511 115 S N 0.036 115.901 115.700 0.274 0.000 2.819 115 S HA 0.395 4.865 4.470 -0.001 0.000 0.299 115 S C -0.013 174.593 174.600 0.011 0.000 1.192 115 S CA -0.714 57.574 58.200 0.146 0.000 0.847 115 S CB 1.348 64.661 63.200 0.189 0.000 1.224 115 S HN 0.307 nan 8.310 nan 0.000 0.537 116 D N -0.065 120.214 120.400 -0.201 0.000 2.310 116 D HA 0.103 4.743 4.640 -0.001 0.000 0.212 116 D C 0.788 176.715 176.300 -0.621 0.000 0.965 116 D CA 1.353 55.066 54.000 -0.478 0.000 0.879 116 D CB -0.288 40.074 40.800 -0.730 0.000 0.921 116 D HN 0.585 nan 8.370 nan 0.000 0.510 117 Y N -0.563 119.708 120.300 -0.048 0.000 2.481 117 Y HA 0.340 4.889 4.550 -0.001 0.000 0.258 117 Y C 0.749 176.612 175.900 -0.063 0.000 1.103 117 Y CA -0.145 57.910 58.100 -0.076 0.000 1.287 117 Y CB 0.622 39.051 38.460 -0.052 0.000 1.108 117 Y HN -0.171 nan 8.280 nan 0.000 0.529 118 I N 1.202 121.836 120.570 0.107 0.000 2.410 118 I HA 0.314 4.484 4.170 -0.001 0.000 0.286 118 I C -0.823 175.282 176.117 -0.020 0.000 1.009 118 I CA -0.459 60.893 61.300 0.086 0.000 1.111 118 I CB 1.300 39.412 38.000 0.187 0.000 1.262 118 I HN 0.143 nan 8.210 nan 0.000 0.443 119 H N 7.355 126.273 119.070 -0.253 0.000 3.085 119 H HA 0.387 4.942 4.556 -0.001 0.000 0.356 119 H C -3.007 172.224 175.328 -0.162 0.000 1.178 119 H CA -1.196 54.577 56.048 -0.458 0.000 1.214 119 H CB 3.594 33.215 29.762 -0.236 0.000 1.881 119 H HN 0.250 nan 8.280 nan 0.000 0.538 120 P HA 0.120 nan 4.420 nan 0.000 0.276 120 P C -0.437 176.960 177.300 0.162 0.000 1.252 120 P CA -0.370 62.733 63.100 0.005 0.000 0.802 120 P CB 2.136 33.771 31.700 -0.109 0.000 1.035 121 V N 1.279 121.159 119.914 -0.057 0.000 2.966 121 V HA 0.328 4.447 4.120 -0.001 0.000 0.317 121 V C -0.190 175.731 176.094 -0.288 0.000 1.070 121 V CA -0.530 61.455 62.300 -0.525 0.000 1.008 121 V CB 1.480 32.724 31.823 -0.964 0.000 1.070 121 V HN 0.698 nan 8.190 nan 0.000 0.457 122 C N 4.670 123.738 119.300 -0.387 0.000 2.398 122 C HA 0.544 5.003 4.460 -0.001 0.000 0.364 122 C C 0.171 175.127 174.990 -0.057 0.000 1.219 122 C CA -0.859 57.996 59.018 -0.272 0.000 2.312 122 C CB 0.241 27.607 27.740 -0.625 0.000 2.428 122 C HN 0.739 nan 8.230 nan 0.000 0.564 123 L N 4.164 125.448 121.223 0.102 0.000 2.343 123 L HA 0.433 4.772 4.340 -0.001 0.000 0.275 123 L C -1.797 175.292 176.870 0.364 0.000 1.056 123 L CA -1.297 53.669 54.840 0.210 0.000 0.804 123 L CB 1.212 43.368 42.059 0.162 0.000 1.203 123 L HN 0.464 nan 8.230 nan 0.000 0.440 124 P HA 0.149 nan 4.420 nan 0.000 0.276 124 P C -1.721 175.697 177.300 0.196 0.000 1.244 124 P CA -0.399 62.809 63.100 0.179 0.000 0.801 124 P CB 1.011 32.740 31.700 0.048 0.000 1.006 125 D N 0.323 120.706 120.400 -0.028 0.000 2.374 125 D HA 0.235 4.874 4.640 -0.001 0.000 0.239 125 D C 1.082 177.226 176.300 -0.259 0.000 0.991 125 D CA -0.897 53.137 54.000 0.057 0.000 0.960 125 D CB 1.081 41.910 40.800 0.048 0.000 1.284 125 D HN 0.020 nan 8.370 nan 0.000 0.512 126 R N 0.217 120.681 120.500 -0.060 0.000 2.162 126 R HA -0.231 4.109 4.340 -0.001 0.000 0.245 126 R C 1.583 177.694 176.300 -0.314 0.000 1.129 126 R CA 1.956 57.919 56.100 -0.228 0.000 0.940 126 R CB -0.638 29.725 30.300 0.104 0.000 0.875 126 R HN 0.517 nan 8.270 nan 0.000 0.437 127 E N -0.201 119.885 120.200 -0.189 0.000 2.160 127 E HA -0.070 4.280 4.350 -0.001 0.000 0.195 127 E C 0.081 176.530 176.600 -0.251 0.000 0.991 127 E CA 1.135 57.426 56.400 -0.181 0.000 0.810 127 E CB -0.382 29.246 29.700 -0.119 0.000 0.742 127 E HN 0.328 nan 8.360 nan 0.000 0.466 128 T N 2.180 116.528 114.554 -0.343 0.000 2.752 128 T HA 0.186 4.535 4.350 -0.001 0.000 0.295 128 T C 0.800 175.250 174.700 -0.417 0.000 0.923 128 T CA -0.180 61.665 62.100 -0.425 0.000 1.112 128 T CB 0.805 69.272 68.868 -0.668 0.000 0.884 128 T HN -0.004 nan 8.240 nan 0.000 0.525 129 L N 2.546 123.735 121.223 -0.056 0.000 2.346 129 L HA -0.131 4.209 4.340 -0.001 0.000 0.468 129 L C 1.019 177.893 176.870 0.007 0.000 0.714 129 L CA 0.923 55.797 54.840 0.057 0.000 3.079 129 L CB -1.285 40.732 42.059 -0.070 0.000 0.758 129 L HN 0.551 nan 8.230 nan 0.000 0.731 130 L N 2.202 123.324 121.223 -0.170 0.000 2.873 130 L HA 0.080 4.419 4.340 -0.001 0.000 0.252 130 L C 0.765 177.448 176.870 -0.312 0.000 1.266 130 L CA 0.883 55.555 54.840 -0.280 0.000 1.111 130 L CB -0.839 41.026 42.059 -0.323 0.000 1.440 130 L HN 0.436 nan 8.230 nan 0.000 0.427 131 Q N 0.357 119.900 119.800 -0.427 0.000 2.257 131 Q HA 0.432 4.772 4.340 -0.001 0.000 0.255 131 Q C 0.382 176.035 176.000 -0.580 0.000 0.920 131 Q CA -0.514 54.947 55.803 -0.570 0.000 0.927 131 Q CB 1.887 30.128 28.738 -0.827 0.000 1.229 131 Q HN 0.422 nan 8.270 nan 0.000 0.433 132 A N 1.458 124.056 122.820 -0.369 0.000 2.586 132 A HA 0.307 4.627 4.320 -0.001 0.000 0.231 132 A C 1.255 178.692 177.584 -0.244 0.000 1.055 132 A CA 1.116 52.996 52.037 -0.261 0.000 0.756 132 A CB -0.464 18.420 19.000 -0.193 0.000 0.988 132 A HN 1.053 nan 8.150 nan 0.000 0.509 133 G N -0.032 108.701 108.800 -0.113 0.000 2.317 133 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.227 133 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.227 133 G C 0.162 175.170 174.900 0.179 0.000 1.042 133 G CA 0.341 45.448 45.100 0.012 0.000 0.623 133 G HN 0.858 nan 8.290 nan 0.000 0.509 134 Y N 1.987 122.227 120.300 -0.099 0.000 2.511 134 Y HA 0.524 5.074 4.550 -0.001 0.000 0.332 134 Y C 1.150 176.996 175.900 -0.091 0.000 1.177 134 Y CA -0.652 57.389 58.100 -0.098 0.000 1.422 134 Y CB 0.531 38.920 38.460 -0.118 0.000 1.271 134 Y HN 0.140 nan 8.280 nan 0.000 0.550 135 K N 1.769 122.191 120.400 0.036 0.000 2.183 135 K HA 0.603 4.923 4.320 -0.001 0.000 0.274 135 K C 0.318 176.862 176.600 -0.094 0.000 1.009 135 K CA -0.421 55.848 56.287 -0.030 0.000 0.888 135 K CB 1.268 33.742 32.500 -0.042 0.000 1.078 135 K HN 0.879 nan 8.250 nan 0.000 0.459 136 G N 1.457 110.132 108.800 -0.208 0.000 2.685 136 G HA2 0.513 4.473 3.960 -0.001 0.000 0.298 136 G HA3 0.513 4.473 3.960 -0.001 0.000 0.298 136 G C -1.373 173.145 174.900 -0.636 0.000 1.277 136 G CA -0.659 44.101 45.100 -0.566 0.000 0.986 136 G HN 0.550 nan 8.290 nan 0.000 0.487 137 R N -0.764 119.378 120.500 -0.596 0.000 2.599 137 R HA 0.631 4.971 4.340 -0.001 0.000 0.295 137 R C -1.828 174.282 176.300 -0.317 0.000 0.963 137 R CA -0.610 55.305 56.100 -0.309 0.000 0.883 137 R CB 2.174 32.458 30.300 -0.027 0.000 1.171 137 R HN 0.524 nan 8.270 nan 0.000 0.450 138 V N 4.147 123.965 119.914 -0.161 0.000 2.487 138 V HA 0.594 4.713 4.120 -0.001 0.000 0.298 138 V C -0.835 175.264 176.094 0.008 0.000 1.028 138 V CA -0.140 62.154 62.300 -0.009 0.000 0.860 138 V CB 1.991 33.902 31.823 0.146 0.000 0.991 138 V HN 1.018 nan 8.190 nan 0.000 0.427 139 T N 3.143 117.697 114.554 0.000 0.000 2.912 139 T HA 0.992 5.342 4.350 -0.001 0.000 0.288 139 T C 0.019 174.643 174.700 -0.126 0.000 1.030 139 T CA -0.219 61.822 62.100 -0.098 0.000 1.020 139 T CB 1.734 70.501 68.868 -0.170 0.000 1.056 139 T HN 1.634 nan 8.240 nan 0.000 0.480 140 G N -0.413 108.230 108.800 -0.261 0.000 2.451 140 G HA2 0.426 4.386 3.960 -0.001 0.000 0.292 140 G HA3 0.426 4.386 3.960 -0.001 0.000 0.292 140 G C -1.323 173.385 174.900 -0.321 0.000 1.427 140 G CA -0.814 44.144 45.100 -0.237 0.000 0.792 140 G HN 0.651 nan 8.290 nan 0.000 0.498 141 W N 0.953 122.281 121.300 0.047 0.000 2.846 141 W HA 0.380 5.040 4.660 -0.001 0.000 0.391 141 W C 1.038 177.585 176.519 0.048 0.000 1.011 141 W CA -0.194 57.169 57.345 0.030 0.000 1.832 141 W CB 0.880 30.356 29.460 0.028 0.000 1.151 141 W HN 0.814 nan 8.180 nan 0.000 0.582 142 G N 1.441 110.370 108.800 0.215 0.000 2.653 142 G HA2 0.032 3.992 3.960 -0.001 0.000 0.265 142 G HA3 0.032 3.992 3.960 -0.001 0.000 0.265 142 G C 0.251 175.231 174.900 0.134 0.000 1.237 142 G CA -0.450 44.753 45.100 0.171 0.000 0.946 142 G HN -0.109 nan 8.290 nan 0.000 0.522 143 N N -0.854 117.917 118.700 0.118 0.000 2.407 143 N HA 0.008 4.748 4.740 -0.001 0.000 0.250 143 N C 0.950 176.512 175.510 0.087 0.000 1.236 143 N CA -0.284 52.825 53.050 0.099 0.000 0.879 143 N CB 1.039 39.583 38.487 0.095 0.000 1.088 143 N HN 0.194 nan 8.380 nan 0.000 0.450 144 L N 0.509 121.776 121.223 0.074 0.000 2.554 144 L HA 0.056 4.395 4.340 -0.001 0.000 0.226 144 L C 0.533 177.438 176.870 0.059 0.000 1.137 144 L CA 0.915 55.793 54.840 0.062 0.000 0.863 144 L CB -0.670 41.420 42.059 0.052 0.000 0.985 144 L HN 0.639 nan 8.230 nan 0.000 0.451 145 K N -2.486 117.954 120.400 0.066 0.000 2.533 145 K HA 0.429 4.749 4.320 -0.001 0.000 0.272 145 K C -0.634 176.014 176.600 0.080 0.000 0.985 145 K CA -0.837 55.488 56.287 0.064 0.000 0.876 145 K CB 1.033 33.566 32.500 0.056 0.000 1.452 145 K HN -0.166 nan 8.250 nan 0.000 0.439 146 E N 0.218 120.467 120.200 0.082 0.000 2.413 146 E HA -0.004 4.345 4.350 -0.001 0.000 0.263 146 E C -0.162 176.525 176.600 0.145 0.000 1.015 146 E CA 0.235 56.704 56.400 0.115 0.000 0.916 146 E CB 0.668 30.427 29.700 0.098 0.000 0.947 146 E HN 0.614 nan 8.360 nan 0.000 0.440 147 T N 5.050 119.708 114.554 0.172 0.000 2.851 147 T HA -0.158 4.192 4.350 -0.001 0.000 0.262 147 T C 1.176 175.997 174.700 0.202 0.000 1.043 147 T CA 0.252 62.444 62.100 0.154 0.000 1.140 147 T CB -0.301 68.639 68.868 0.120 0.000 0.872 147 T HN 0.693 nan 8.240 nan 0.000 0.446 148 W N 2.461 123.781 121.300 0.034 0.000 1.890 148 W HA -0.324 4.335 4.660 -0.001 0.000 0.339 148 W C -0.377 176.157 176.519 0.024 0.000 1.560 148 W CA 1.649 59.011 57.345 0.029 0.000 1.829 148 W CB -0.508 28.969 29.460 0.029 0.000 0.990 148 W HN 0.148 nan 8.180 nan 0.000 0.487 149 K N 1.294 121.716 120.400 0.036 0.000 2.010 149 K HA -0.104 4.215 4.320 -0.001 0.000 0.237 149 K C 1.331 177.958 176.600 0.045 0.000 1.338 149 K CA 1.093 57.403 56.287 0.037 0.000 1.419 149 K CB -1.523 30.997 32.500 0.033 0.000 0.779 149 K HN 0.380 nan 8.250 nan 0.000 0.455 150 G N 2.927 111.755 108.800 0.046 0.000 3.725 150 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.331 150 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.331 150 G C 0.212 175.150 174.900 0.064 0.000 0.871 150 G CA 0.546 45.678 45.100 0.053 0.000 0.725 150 G HN 0.633 nan 8.290 nan 0.000 1.346 151 Q N 0.916 120.756 119.800 0.068 0.000 2.248 151 Q HA 0.455 4.794 4.340 -0.001 0.000 0.263 151 Q C -2.277 173.772 176.000 0.082 0.000 1.007 151 Q CA -1.635 54.220 55.803 0.087 0.000 0.877 151 Q CB 2.453 31.248 28.738 0.095 0.000 1.315 151 Q HN 0.391 nan 8.270 nan 0.000 0.454 152 P HA 0.114 nan 4.420 nan 0.000 0.285 152 P C -0.059 177.301 177.300 0.100 0.000 1.269 152 P CA -0.305 62.845 63.100 0.083 0.000 0.844 152 P CB 1.249 32.992 31.700 0.072 0.000 1.094 153 S N -0.217 115.522 115.700 0.064 0.000 2.446 153 S HA 0.091 4.560 4.470 -0.001 0.000 0.225 153 S C 0.970 175.602 174.600 0.053 0.000 1.016 153 S CA 0.279 58.509 58.200 0.051 0.000 0.943 153 S CB -0.274 62.944 63.200 0.030 0.000 0.786 153 S HN 0.287 nan 8.310 nan 0.000 0.508 154 V N 1.582 121.513 119.914 0.027 0.000 3.019 154 V HA 0.492 4.611 4.120 -0.001 0.000 0.317 154 V C -0.280 175.774 176.094 -0.067 0.000 1.094 154 V CA -1.257 60.978 62.300 -0.108 0.000 1.000 154 V CB 1.871 33.545 31.823 -0.247 0.000 1.060 154 V HN 0.456 nan 8.190 nan 0.000 0.443 155 L N 3.389 124.460 121.223 -0.254 0.000 2.490 155 L HA 0.232 4.571 4.340 -0.001 0.000 0.274 155 L C -0.074 176.586 176.870 -0.350 0.000 1.201 155 L CA 0.765 55.238 54.840 -0.611 0.000 0.869 155 L CB 0.360 41.950 42.059 -0.780 0.000 1.123 155 L HN 0.593 nan 8.230 nan 0.000 0.484 156 Q N 4.536 124.150 119.800 -0.309 0.000 2.293 156 Q HA 0.451 4.791 4.340 -0.001 0.000 0.261 156 Q C -0.926 174.992 176.000 -0.138 0.000 0.960 156 Q CA -0.450 55.261 55.803 -0.154 0.000 0.882 156 Q CB 2.095 30.788 28.738 -0.075 0.000 1.275 156 Q HN 0.582 nan 8.270 nan 0.000 0.445 157 V N 2.709 122.570 119.914 -0.088 0.000 2.513 157 V HA 0.730 4.849 4.120 -0.001 0.000 0.299 157 V C -1.177 174.905 176.094 -0.019 0.000 1.035 157 V CA -0.682 61.579 62.300 -0.066 0.000 0.889 157 V CB 1.926 33.704 31.823 -0.075 0.000 0.988 157 V HN 0.544 nan 8.190 nan 0.000 0.440 158 V N 6.878 126.791 119.914 -0.002 0.000 2.668 158 V HA 0.605 4.725 4.120 -0.001 0.000 0.304 158 V C -0.970 175.137 176.094 0.021 0.000 1.071 158 V CA -0.727 61.594 62.300 0.035 0.000 0.894 158 V CB 2.361 34.225 31.823 0.068 0.000 1.008 158 V HN 0.970 nan 8.190 nan 0.000 0.425 159 N N 6.358 125.083 118.700 0.041 0.000 2.437 159 N HA 0.434 5.173 4.740 -0.001 0.000 0.243 159 N C -0.845 174.684 175.510 0.032 0.000 1.041 159 N CA -0.230 52.825 53.050 0.008 0.000 0.940 159 N CB 1.350 39.857 38.487 0.034 0.000 1.133 159 N HN 0.430 nan 8.380 nan 0.000 0.506 160 L N 4.256 125.451 121.223 -0.047 0.000 2.334 160 L HA 0.580 4.919 4.340 -0.001 0.000 0.275 160 L C -1.993 174.815 176.870 -0.104 0.000 1.036 160 L CA -2.104 52.706 54.840 -0.051 0.000 0.807 160 L CB 1.435 43.547 42.059 0.088 0.000 1.231 160 L HN 0.346 nan 8.230 nan 0.000 0.438 161 P HA 0.294 nan 4.420 nan 0.000 0.286 161 P C -0.555 176.687 177.300 -0.097 0.000 1.261 161 P CA -0.472 62.507 63.100 -0.202 0.000 0.821 161 P CB 1.247 32.714 31.700 -0.390 0.000 1.013 162 I N 2.175 122.710 120.570 -0.058 0.000 2.496 162 I HA 0.117 4.286 4.170 -0.001 0.000 0.285 162 I C 0.510 176.523 176.117 -0.173 0.000 1.080 162 I CA -0.442 60.790 61.300 -0.114 0.000 1.404 162 I CB 0.979 38.874 38.000 -0.174 0.000 1.403 162 I HN 0.024 nan 8.210 nan 0.000 0.539 163 V N 6.527 126.303 119.914 -0.229 0.000 2.532 163 V HA 0.149 4.269 4.120 -0.001 0.000 0.295 163 V C 0.265 176.204 176.094 -0.257 0.000 1.041 163 V CA -0.863 61.248 62.300 -0.315 0.000 0.926 163 V CB 1.665 33.110 31.823 -0.631 0.000 0.992 163 V HN 0.688 nan 8.190 nan 0.000 0.457 164 E N 4.059 124.132 120.200 -0.213 0.000 2.384 164 E HA 0.066 4.415 4.350 -0.001 0.000 0.266 164 E C 0.688 177.214 176.600 -0.124 0.000 1.012 164 E CA -0.387 55.926 56.400 -0.145 0.000 0.901 164 E CB 1.121 30.756 29.700 -0.108 0.000 0.967 164 E HN 0.490 nan 8.360 nan 0.000 0.435 165 R N 3.018 123.478 120.500 -0.067 0.000 2.136 165 R HA -0.168 4.171 4.340 -0.001 0.000 0.242 165 R C -0.635 175.671 176.300 0.011 0.000 1.131 165 R CA 2.546 58.640 56.100 -0.010 0.000 0.937 165 R CB -1.424 28.887 30.300 0.019 0.000 0.863 165 R HN 0.522 nan 8.270 nan 0.000 0.435 166 P HA -0.161 nan 4.420 nan 0.000 0.216 166 P C 1.236 178.554 177.300 0.030 0.000 1.150 166 P CA 1.415 64.528 63.100 0.021 0.000 0.843 166 P CB -0.070 31.636 31.700 0.010 0.000 0.787 167 V N 0.361 120.270 119.914 -0.009 0.000 2.270 167 V HA -0.248 3.872 4.120 -0.001 0.000 0.245 167 V C 2.997 179.101 176.094 0.017 0.000 1.043 167 V CA 2.131 64.425 62.300 -0.011 0.000 1.014 167 V CB -1.767 29.988 31.823 -0.113 0.000 0.645 167 V HN 0.160 nan 8.190 nan 0.000 0.447 168 c N 1.085 119.651 118.600 -0.057 0.000 2.398 168 c HA -0.212 4.357 4.570 -0.001 0.000 0.276 168 c C 2.811 177.094 174.090 0.322 0.000 1.222 168 c CA 1.709 58.075 56.329 0.062 0.000 1.746 168 c CB -1.192 41.313 42.510 -0.009 0.000 2.039 168 c HN 0.762 nan 8.230 nan 0.000 0.470 169 K N 0.431 120.967 120.400 0.227 0.000 2.288 169 K HA -0.081 4.239 4.320 -0.001 0.000 0.201 169 K C 1.242 177.941 176.600 0.164 0.000 1.048 169 K CA 1.720 58.130 56.287 0.204 0.000 0.956 169 K CB -0.330 32.252 32.500 0.137 0.000 0.746 169 K HN 0.427 nan 8.250 nan 0.000 0.461 170 D N 1.290 121.779 120.400 0.147 0.000 2.323 170 D HA -0.054 4.586 4.640 -0.001 0.000 0.209 170 D C 1.593 177.986 176.300 0.155 0.000 0.973 170 D CA 1.127 55.201 54.000 0.124 0.000 0.874 170 D CB 0.323 41.183 40.800 0.099 0.000 0.930 170 D HN 0.435 nan 8.370 nan 0.000 0.521 171 S N -0.869 114.968 115.700 0.228 0.000 2.562 171 S HA 0.001 4.471 4.470 -0.001 0.000 0.221 171 S C 0.853 175.592 174.600 0.231 0.000 0.975 171 S CA 0.137 58.493 58.200 0.260 0.000 0.918 171 S CB 0.482 63.939 63.200 0.430 0.000 0.772 171 S HN 0.060 nan 8.310 nan 0.000 0.531 172 T N 0.446 115.126 114.554 0.211 0.000 2.792 172 T HA 0.462 4.812 4.350 -0.001 0.000 0.303 172 T C 0.067 174.830 174.700 0.105 0.000 1.310 172 T CA -0.827 61.380 62.100 0.179 0.000 1.007 172 T CB 1.746 70.773 68.868 0.264 0.000 1.335 172 T HN 0.268 nan 8.240 nan 0.000 0.504 173 R N 1.191 121.727 120.500 0.061 0.000 2.334 173 R HA 0.285 4.624 4.340 -0.001 0.000 0.212 173 R C -0.085 176.193 176.300 -0.038 0.000 0.897 173 R CA -0.108 56.001 56.100 0.015 0.000 1.056 173 R CB -0.105 30.200 30.300 0.008 0.000 1.046 173 R HN 0.410 nan 8.270 nan 0.000 0.513 174 I N 2.074 122.598 120.570 -0.077 0.000 2.779 174 I HA 0.088 4.257 4.170 -0.001 0.000 0.285 174 I C 0.655 176.696 176.117 -0.127 0.000 1.134 174 I CA -0.347 60.829 61.300 -0.206 0.000 1.398 174 I CB 0.807 38.493 38.000 -0.524 0.000 1.404 174 I HN 0.055 nan 8.210 nan 0.000 0.587 175 R N 4.913 125.325 120.500 -0.146 0.000 2.308 175 R HA 0.287 4.626 4.340 -0.001 0.000 0.325 175 R C -0.401 175.870 176.300 -0.049 0.000 1.161 175 R CA -0.776 55.278 56.100 -0.078 0.000 1.022 175 R CB -0.121 30.131 30.300 -0.081 0.000 1.091 175 R HN 0.379 nan 8.270 nan 0.000 0.497 176 I N 2.384 122.965 120.570 0.018 0.000 3.205 176 I HA -0.083 4.086 4.170 -0.001 0.000 0.287 176 I C 0.547 176.711 176.117 0.077 0.000 1.266 176 I CA 1.296 62.654 61.300 0.097 0.000 1.378 176 I CB 0.808 38.917 38.000 0.182 0.000 1.347 176 I HN 0.611 nan 8.210 nan 0.000 0.603 177 T N 2.907 117.529 114.554 0.114 0.000 2.932 177 T HA 0.166 4.516 4.350 -0.001 0.000 0.318 177 T C 0.068 174.834 174.700 0.110 0.000 1.265 177 T CA -0.461 61.684 62.100 0.075 0.000 1.036 177 T CB 1.372 70.265 68.868 0.040 0.000 1.209 177 T HN 0.442 nan 8.240 nan 0.000 0.484 178 D N 1.118 121.561 120.400 0.072 0.000 2.393 178 D HA -0.067 4.573 4.640 -0.001 0.000 0.220 178 D C 1.087 177.434 176.300 0.079 0.000 0.974 178 D CA 1.089 55.133 54.000 0.074 0.000 0.931 178 D CB -0.166 40.641 40.800 0.011 0.000 0.889 178 D HN 0.490 nan 8.370 nan 0.000 0.512 179 N N -0.365 118.389 118.700 0.089 0.000 2.313 179 N HA 0.122 4.862 4.740 -0.001 0.000 0.207 179 N C -0.105 175.546 175.510 0.235 0.000 1.141 179 N CA -0.029 53.089 53.050 0.114 0.000 0.830 179 N CB 0.113 38.617 38.487 0.030 0.000 1.008 179 N HN 0.237 nan 8.380 nan 0.000 0.481 180 M N -0.763 119.008 119.600 0.284 0.000 2.325 180 M HA 0.425 4.905 4.480 -0.001 0.000 0.285 180 M C -1.588 174.864 176.300 0.254 0.000 1.119 180 M CA -1.133 54.299 55.300 0.221 0.000 0.959 180 M CB 1.228 33.982 32.600 0.256 0.000 1.737 180 M HN -0.178 nan 8.290 nan 0.000 0.486 181 F N 1.177 121.180 119.950 0.090 0.000 2.585 181 F HA 0.979 5.506 4.527 -0.001 0.000 0.350 181 F C -0.485 175.165 175.800 -0.250 0.000 1.074 181 F CA -1.152 56.804 58.000 -0.073 0.000 1.032 181 F CB 0.976 39.843 39.000 -0.222 0.000 1.330 181 F HN 0.981 nan 8.300 nan 0.000 0.495 182 c N 1.284 119.776 118.600 -0.179 0.000 2.626 182 c HA 0.973 5.543 4.570 -0.001 0.000 0.310 182 c C -0.786 173.200 174.090 -0.174 0.000 1.191 182 c CA -0.225 55.759 56.329 -0.576 0.000 1.517 182 c CB 0.493 42.117 42.510 -1.477 0.000 2.102 182 c HN 1.376 nan 8.230 nan 0.000 0.479 183 A N 2.938 125.781 122.820 0.039 0.000 2.422 183 A HA 0.769 5.089 4.320 -0.001 0.000 0.302 183 A C -1.594 176.119 177.584 0.214 0.000 1.041 183 A CA -0.412 51.682 52.037 0.095 0.000 0.708 183 A CB 0.796 19.873 19.000 0.128 0.000 1.257 183 A HN 0.916 nan 8.150 nan 0.000 0.414 184 Y N 1.213 121.649 120.300 0.225 0.000 2.299 184 Y HA 0.299 4.849 4.550 -0.001 0.000 0.326 184 Y C 1.410 177.431 175.900 0.201 0.000 1.164 184 Y CA 0.078 58.284 58.100 0.176 0.000 1.234 184 Y CB 1.608 40.123 38.460 0.092 0.000 1.219 184 Y HN 0.754 nan 8.280 nan 0.000 0.497 185 K N 1.836 122.456 120.400 0.367 0.000 2.418 185 K HA 0.012 4.331 4.320 -0.001 0.000 0.195 185 K C 0.191 176.883 176.600 0.153 0.000 1.035 185 K CA 0.151 56.604 56.287 0.276 0.000 1.003 185 K CB 0.043 32.691 32.500 0.248 0.000 0.793 185 K HN 0.614 nan 8.250 nan 0.000 0.494 186 K N 1.062 121.251 120.400 -0.352 0.000 2.594 186 K HA -0.280 4.039 4.320 -0.001 0.000 0.342 186 K C 0.008 176.274 176.600 -0.557 0.000 1.395 186 K CA 1.490 57.419 56.287 -0.596 0.000 1.046 186 K CB -0.241 31.589 32.500 -1.117 0.000 1.122 186 K HN 0.414 nan 8.250 nan 0.000 0.936 187 R N -1.795 118.480 120.500 -0.375 0.000 2.752 187 R HA 0.707 5.046 4.340 -0.001 0.000 0.277 187 R C -0.849 175.529 176.300 0.129 0.000 1.024 187 R CA -0.735 55.362 56.100 -0.006 0.000 0.866 187 R CB 1.531 31.829 30.300 -0.003 0.000 1.278 187 R HN 1.008 nan 8.270 nan 0.000 0.473 188 G N 0.462 109.372 108.800 0.183 0.000 2.343 188 G HA2 0.369 4.328 3.960 -0.001 0.000 0.298 188 G HA3 0.369 4.328 3.960 -0.001 0.000 0.298 188 G C -2.266 172.734 174.900 0.168 0.000 1.644 188 G CA -0.280 44.915 45.100 0.158 0.000 0.958 188 G HN 0.716 nan 8.290 nan 0.000 0.702 189 D N -0.633 119.850 120.400 0.138 0.000 2.648 189 D HA 0.718 5.357 4.640 -0.001 0.000 0.244 189 D C 0.348 176.733 176.300 0.143 0.000 1.244 189 D CA 0.587 54.677 54.000 0.149 0.000 0.772 189 D CB 1.964 42.825 40.800 0.102 0.000 1.379 189 D HN 0.990 nan 8.370 nan 0.000 0.428 190 A N 0.589 123.512 122.820 0.171 0.000 2.346 190 A HA 0.620 4.940 4.320 -0.001 0.000 0.252 190 A C 0.163 177.817 177.584 0.117 0.000 1.089 190 A CA -0.147 51.984 52.037 0.157 0.000 0.797 190 A CB 0.474 19.590 19.000 0.192 0.000 1.047 190 A HN 0.669 nan 8.150 nan 0.000 0.494 191 c N -0.923 117.748 118.600 0.120 0.000 3.311 191 c HA 0.585 5.154 4.570 -0.001 0.000 0.366 191 c C -0.745 173.424 174.090 0.132 0.000 1.694 191 c CA -0.567 55.832 56.329 0.117 0.000 1.244 191 c CB 0.670 43.244 42.510 0.107 0.000 2.038 191 c HN 0.976 nan 8.230 nan 0.000 0.436 192 E N 0.596 120.875 120.200 0.133 0.000 2.480 192 E HA 0.403 4.753 4.350 -0.001 0.000 0.258 192 E C 0.867 177.551 176.600 0.140 0.000 0.984 192 E CA 1.828 58.311 56.400 0.138 0.000 0.930 192 E CB 0.025 29.800 29.700 0.126 0.000 0.936 192 E HN 1.255 nan 8.360 nan 0.000 0.466 193 G N 3.280 112.172 108.800 0.152 0.000 2.218 193 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.216 193 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.216 193 G C 0.518 175.531 174.900 0.188 0.000 0.994 193 G CA 0.076 45.273 45.100 0.163 0.000 0.637 193 G HN 0.575 nan 8.290 nan 0.000 0.505 194 D N 1.099 121.605 120.400 0.177 0.000 2.369 194 D HA 0.178 4.818 4.640 -0.001 0.000 0.211 194 D C 1.126 177.540 176.300 0.190 0.000 1.077 194 D CA 0.632 54.739 54.000 0.179 0.000 0.842 194 D CB 0.347 41.243 40.800 0.160 0.000 0.947 194 D HN 0.404 nan 8.370 nan 0.000 0.509 195 S N -0.063 115.755 115.700 0.195 0.000 2.561 195 S HA 0.274 4.743 4.470 -0.001 0.000 0.294 195 S C 1.638 176.327 174.600 0.148 0.000 1.294 195 S CA 0.583 58.912 58.200 0.215 0.000 1.055 195 S CB 0.996 64.332 63.200 0.227 0.000 0.819 195 S HN 0.462 nan 8.310 nan 0.000 0.503 196 G N 1.811 110.708 108.800 0.161 0.000 2.225 196 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.254 196 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.254 196 G C 0.440 175.456 174.900 0.193 0.000 0.988 196 G CA -0.067 45.118 45.100 0.143 0.000 0.625 196 G HN 1.226 nan 8.290 nan 0.000 0.527 197 G N 0.761 109.688 108.800 0.212 0.000 2.544 197 G HA2 0.510 4.470 3.960 -0.001 0.000 0.242 197 G HA3 0.510 4.470 3.960 -0.001 0.000 0.242 197 G C -1.998 173.058 174.900 0.259 0.000 1.247 197 G CA -0.262 44.971 45.100 0.220 0.000 0.840 197 G HN 0.303 nan 8.290 nan 0.000 0.578 198 P HA 0.226 nan 4.420 nan 0.000 0.274 198 P C -0.958 176.519 177.300 0.296 0.000 1.231 198 P CA -0.196 63.065 63.100 0.268 0.000 0.790 198 P CB 0.674 32.527 31.700 0.255 0.000 0.951 199 F N 3.792 123.832 119.950 0.150 0.000 2.500 199 F HA 0.438 4.965 4.527 -0.001 0.000 0.349 199 F C -0.672 175.196 175.800 0.114 0.000 1.127 199 F CA -0.812 57.237 58.000 0.082 0.000 0.998 199 F CB 0.686 39.692 39.000 0.010 0.000 1.237 199 F HN 0.105 nan 8.300 nan 0.000 0.439 200 V N 3.807 123.705 119.914 -0.027 0.000 2.975 200 V HA 0.722 4.841 4.120 -0.001 0.000 0.318 200 V C -0.601 175.519 176.094 0.043 0.000 1.077 200 V CA -0.844 61.522 62.300 0.111 0.000 1.000 200 V CB 2.062 34.037 31.823 0.253 0.000 1.066 200 V HN 0.835 nan 8.190 nan 0.000 0.452 201 M N 1.872 121.531 119.600 0.099 0.000 2.531 201 M HA 0.520 4.999 4.480 -0.001 0.000 0.286 201 M C -0.998 175.146 176.300 -0.259 0.000 1.232 201 M CA -0.548 54.712 55.300 -0.067 0.000 0.877 201 M CB 2.882 35.456 32.600 -0.043 0.000 1.726 201 M HN 0.787 nan 8.290 nan 0.000 0.463 202 K N 1.060 121.118 120.400 -0.570 0.000 2.293 202 K HA 0.409 4.728 4.320 -0.001 0.000 0.267 202 K C 0.046 176.393 176.600 -0.422 0.000 1.010 202 K CA -0.170 55.606 56.287 -0.851 0.000 0.875 202 K CB 1.651 33.315 32.500 -1.393 0.000 1.106 202 K HN 0.733 nan 8.250 nan 0.000 0.450 203 S N 3.540 119.105 115.700 -0.225 0.000 2.081 203 S HA -0.144 4.326 4.470 -0.001 0.000 0.167 203 S C 0.863 175.368 174.600 -0.159 0.000 1.409 203 S CA 1.443 59.569 58.200 -0.124 0.000 2.079 203 S CB -0.152 63.093 63.200 0.074 0.000 0.384 203 S HN 1.020 nan 8.310 nan 0.000 0.360 204 N N 1.060 119.745 118.700 -0.025 0.000 2.456 204 N HA -0.337 4.402 4.740 -0.001 0.000 0.236 204 N C -0.051 175.455 175.510 -0.008 0.000 1.299 204 N CA 2.101 55.151 53.050 -0.001 0.000 0.822 204 N CB -2.331 36.177 38.487 0.035 0.000 1.240 204 N HN 0.686 nan 8.380 nan 0.000 0.595 205 N N -2.690 115.983 118.700 -0.046 0.000 2.850 205 N HA -0.187 4.552 4.740 -0.001 0.000 0.249 205 N C -0.765 174.694 175.510 -0.084 0.000 1.060 205 N CA 1.225 54.230 53.050 -0.075 0.000 0.825 205 N CB -1.162 37.312 38.487 -0.022 0.000 1.132 205 N HN 0.682 nan 8.380 nan 0.000 0.564 206 R N -0.816 119.639 120.500 -0.076 0.000 2.486 206 R HA 0.394 4.733 4.340 -0.001 0.000 0.286 206 R C -0.432 175.684 176.300 -0.306 0.000 0.999 206 R CA -0.478 55.539 56.100 -0.137 0.000 0.993 206 R CB 0.605 30.785 30.300 -0.200 0.000 1.084 206 R HN 0.086 nan 8.270 nan 0.000 0.487 207 W N 2.108 123.221 121.300 -0.311 0.000 2.365 207 W HA 0.282 4.942 4.660 -0.001 0.000 0.316 207 W C -0.578 175.584 176.519 -0.595 0.000 1.164 207 W CA 0.083 57.240 57.345 -0.313 0.000 1.204 207 W CB 0.586 29.850 29.460 -0.326 0.000 1.213 207 W HN 0.402 nan 8.180 nan 0.000 0.539 208 Y N 1.192 121.449 120.300 -0.071 0.000 2.409 208 Y HA 0.221 4.771 4.550 -0.001 0.000 0.343 208 Y C 0.165 176.047 175.900 -0.031 0.000 0.973 208 Y CA -1.383 56.672 58.100 -0.075 0.000 1.064 208 Y CB 1.825 40.246 38.460 -0.065 0.000 1.207 208 Y HN 0.296 nan 8.280 nan 0.000 0.452 209 Q N 3.629 123.486 119.800 0.096 0.000 2.361 209 Q HA 0.179 4.519 4.340 -0.001 0.000 0.250 209 Q C 0.152 176.298 176.000 0.242 0.000 1.023 209 Q CA -0.339 55.549 55.803 0.142 0.000 0.915 209 Q CB 0.627 29.419 28.738 0.090 0.000 1.238 209 Q HN 0.783 nan 8.270 nan 0.000 0.451 210 M N 1.892 121.672 119.600 0.299 0.000 2.334 210 M HA 0.212 4.691 4.480 -0.001 0.000 0.266 210 M C 0.821 177.361 176.300 0.400 0.000 1.082 210 M CA 0.709 56.169 55.300 0.267 0.000 1.141 210 M CB -0.155 32.535 32.600 0.151 0.000 1.380 210 M HN 0.596 nan 8.290 nan 0.000 0.440 211 G N -0.316 108.784 108.800 0.502 0.000 2.827 211 G HA2 0.752 4.712 3.960 -0.001 0.000 0.296 211 G HA3 0.752 4.712 3.960 -0.001 0.000 0.296 211 G C -1.480 173.619 174.900 0.332 0.000 1.362 211 G CA -0.582 44.753 45.100 0.393 0.000 0.809 211 G HN 0.145 nan 8.290 nan 0.000 0.522 212 I N -0.191 120.534 120.570 0.259 0.000 2.722 212 I HA 0.289 4.458 4.170 -0.001 0.000 0.295 212 I C -0.356 175.936 176.117 0.291 0.000 1.161 212 I CA -1.052 60.415 61.300 0.279 0.000 1.032 212 I CB 2.631 40.763 38.000 0.220 0.000 1.244 212 I HN 0.206 nan 8.210 nan 0.000 0.421 213 V N 4.427 124.531 119.914 0.316 0.000 2.529 213 V HA 0.090 4.209 4.120 -0.001 0.000 0.292 213 V C 0.604 176.803 176.094 0.174 0.000 1.028 213 V CA 0.693 63.119 62.300 0.209 0.000 1.074 213 V CB 0.848 32.814 31.823 0.238 0.000 0.958 213 V HN 0.941 nan 8.190 nan 0.000 0.481 214 S N 3.614 119.334 115.700 0.033 0.000 3.066 214 S HA 0.351 4.821 4.470 -0.001 0.000 0.235 214 S C -0.058 174.636 174.600 0.157 0.000 0.995 214 S CA -0.068 58.240 58.200 0.180 0.000 0.835 214 S CB 0.697 64.017 63.200 0.200 0.000 0.814 214 S HN 0.886 nan 8.310 nan 0.000 0.594 215 W N 0.363 121.596 121.300 -0.112 0.000 3.137 215 W HA 0.701 5.360 4.660 -0.001 0.000 0.324 215 W C -0.760 175.747 176.519 -0.021 0.000 1.253 215 W CA -0.967 56.320 57.345 -0.097 0.000 1.183 215 W CB 0.480 29.860 29.460 -0.133 0.000 1.424 215 W HN 0.402 nan 8.180 nan 0.000 0.566 216 G N 0.795 109.746 108.800 0.253 0.000 2.646 216 G HA2 0.514 4.474 3.960 -0.001 0.000 0.291 216 G HA3 0.514 4.474 3.960 -0.001 0.000 0.291 216 G C -1.988 173.071 174.900 0.265 0.000 1.445 216 G CA -0.818 44.364 45.100 0.136 0.000 0.814 216 G HN 0.484 nan 8.290 nan 0.000 0.495 220 c N 0.424 119.045 118.600 0.036 0.000 3.181 220 c HA 0.801 5.370 4.570 -0.001 0.000 0.216 220 c C 0.135 174.236 174.090 0.019 0.000 1.834 220 c CA -0.469 55.887 56.329 0.046 0.000 1.208 220 c CB -1.068 41.486 42.510 0.073 0.000 2.103 220 c HN 0.662 nan 8.230 nan 0.000 0.579 221 R N 0.269 120.732 120.500 -0.062 0.000 3.321 221 R HA 0.165 4.505 4.340 -0.001 0.000 0.271 221 R C -2.187 174.041 176.300 -0.119 0.000 0.994 221 R CA -0.677 55.367 56.100 -0.093 0.000 0.920 221 R CB 0.659 30.892 30.300 -0.112 0.000 1.271 221 R HN 0.173 nan 8.270 nan 0.000 0.531 222 D N 0.534 120.871 120.400 -0.104 0.000 2.390 222 D HA 0.287 4.926 4.640 -0.001 0.000 0.249 222 D C 1.254 177.473 176.300 -0.135 0.000 1.144 222 D CA 1.772 55.708 54.000 -0.108 0.000 0.880 222 D CB 1.311 42.071 40.800 -0.066 0.000 1.182 222 D HN 0.759 nan 8.370 nan 0.000 0.451 223 G N 1.788 110.472 108.800 -0.195 0.000 2.159 223 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.256 223 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.256 223 G C 0.294 175.030 174.900 -0.273 0.000 0.977 223 G CA 0.120 45.114 45.100 -0.176 0.000 0.652 223 G HN 0.403 nan 8.290 nan 0.000 0.531 224 K N -0.597 119.548 120.400 -0.425 0.000 2.328 224 K HA 0.773 5.092 4.320 -0.001 0.000 0.246 224 K C -0.895 175.342 176.600 -0.605 0.000 0.955 224 K CA -0.679 55.413 56.287 -0.324 0.000 0.817 224 K CB 1.817 34.248 32.500 -0.115 0.000 1.208 224 K HN 0.200 nan 8.250 nan 0.000 0.432 225 Y N -1.425 118.878 120.300 0.005 0.000 2.576 225 Y HA 0.501 5.051 4.550 -0.001 0.000 0.346 225 Y C 0.769 176.539 175.900 -0.217 0.000 1.018 225 Y CA -1.176 56.858 58.100 -0.111 0.000 1.050 225 Y CB 1.990 40.314 38.460 -0.227 0.000 1.280 225 Y HN 0.676 nan 8.280 nan 0.000 0.474 226 G N 0.853 109.591 108.800 -0.104 0.000 2.377 226 G HA2 0.518 4.478 3.960 -0.001 0.000 0.299 226 G HA3 0.518 4.478 3.960 -0.001 0.000 0.299 226 G C -1.564 172.831 174.900 -0.842 0.000 1.150 226 G CA -0.255 44.615 45.100 -0.383 0.000 0.847 226 G HN 0.305 nan 8.290 nan 0.000 0.501 227 F N 0.623 119.899 119.950 -1.123 0.000 2.421 227 F HA 0.536 5.062 4.527 -0.001 0.000 0.337 227 F C -0.341 174.749 175.800 -1.183 0.000 1.105 227 F CA -0.398 56.929 58.000 -1.121 0.000 1.049 227 F CB 1.782 39.881 39.000 -1.501 0.000 1.139 227 F HN 0.329 nan 8.300 nan 0.000 0.479 228 Y N 0.042 119.961 120.300 -0.636 0.000 2.446 228 Y HA 0.412 4.961 4.550 -0.001 0.000 0.345 228 Y C 0.293 175.802 175.900 -0.650 0.000 0.984 228 Y CA -1.358 56.305 58.100 -0.729 0.000 1.058 228 Y CB 1.480 39.172 38.460 -1.278 0.000 1.220 228 Y HN 0.409 nan 8.280 nan 0.000 0.455 229 T N 2.572 117.049 114.554 -0.129 0.000 2.916 229 T HA -0.039 4.311 4.350 -0.001 0.000 0.303 229 T C -0.229 174.518 174.700 0.079 0.000 1.025 229 T CA -0.024 62.091 62.100 0.025 0.000 1.142 229 T CB -0.120 68.818 68.868 0.118 0.000 0.947 229 T HN 0.463 nan 8.240 nan 0.000 0.544 230 H N 4.429 123.570 119.070 0.119 0.000 3.008 230 H HA 0.198 4.753 4.556 -0.001 0.000 0.268 230 H C 1.140 176.611 175.328 0.238 0.000 1.323 230 H CA -0.626 55.585 56.048 0.272 0.000 1.401 230 H CB -0.173 29.741 29.762 0.253 0.000 1.556 230 H HN 0.389 nan 8.280 nan 0.000 0.502 231 V N 5.403 125.577 119.914 0.432 0.000 2.252 231 V HA -0.319 3.801 4.120 -0.001 0.000 0.249 231 V C 2.275 178.595 176.094 0.377 0.000 1.056 231 V CA 1.949 64.465 62.300 0.361 0.000 1.022 231 V CB -0.988 31.030 31.823 0.325 0.000 0.641 231 V HN 0.553 nan 8.190 nan 0.000 0.445 232 F N 1.428 121.585 119.950 0.345 0.000 2.091 232 F HA -0.197 4.329 4.527 -0.001 0.000 0.299 232 F C 2.621 178.515 175.800 0.157 0.000 1.103 232 F CA 1.766 59.913 58.000 0.244 0.000 1.228 232 F CB -0.374 38.779 39.000 0.254 0.000 0.984 232 F HN -0.055 nan 8.300 nan 0.000 0.477 233 R N -0.119 120.380 120.500 -0.002 0.000 2.159 233 R HA -0.085 4.254 4.340 -0.001 0.000 0.237 233 R C 1.639 177.868 176.300 -0.118 0.000 1.131 233 R CA 0.799 56.759 56.100 -0.234 0.000 0.982 233 R CB -0.693 29.438 30.300 -0.281 0.000 0.868 233 R HN 0.310 nan 8.270 nan 0.000 0.453 234 L N 0.038 121.278 121.223 0.029 0.000 2.728 234 L HA 0.150 4.490 4.340 -0.001 0.000 0.238 234 L C 1.831 178.818 176.870 0.194 0.000 1.143 234 L CA 0.310 55.230 54.840 0.133 0.000 0.937 234 L CB -0.377 41.790 42.059 0.181 0.000 1.225 234 L HN 0.046 nan 8.230 nan 0.000 0.507 235 K N 0.831 121.269 120.400 0.063 0.000 2.209 235 K HA -0.233 4.087 4.320 -0.001 0.000 0.204 235 K C 2.039 178.660 176.600 0.036 0.000 1.048 235 K CA 1.217 57.541 56.287 0.062 0.000 0.940 235 K CB 0.372 32.884 32.500 0.020 0.000 0.729 235 K HN -0.042 nan 8.250 nan 0.000 0.451 236 K N -0.025 120.389 120.400 0.023 0.000 2.062 236 K HA -0.163 4.156 4.320 -0.001 0.000 0.205 236 K C 1.637 178.282 176.600 0.075 0.000 1.051 236 K CA 1.432 57.732 56.287 0.022 0.000 0.941 236 K CB -0.497 32.009 32.500 0.010 0.000 0.719 236 K HN 0.340 nan 8.250 nan 0.000 0.440 237 W N 0.965 122.260 121.300 -0.008 0.000 2.379 237 W HA -0.046 4.613 4.660 -0.001 0.000 0.307 237 W C 1.479 177.967 176.519 -0.052 0.000 1.200 237 W CA 1.708 59.047 57.345 -0.011 0.000 1.297 237 W CB -0.261 29.247 29.460 0.080 0.000 1.140 237 W HN 0.020 nan 8.180 nan 0.000 0.507 238 I N 0.806 121.403 120.570 0.046 0.000 2.185 238 I HA -0.431 3.739 4.170 -0.001 0.000 0.246 238 I C 2.516 178.394 176.117 -0.398 0.000 1.088 238 I CA 1.835 62.996 61.300 -0.233 0.000 1.347 238 I CB -0.807 37.201 38.000 0.014 0.000 1.041 238 I HN 0.194 nan 8.210 nan 0.000 0.415 239 Q N 0.541 120.193 119.800 -0.247 0.000 2.119 239 Q HA -0.202 4.138 4.340 -0.001 0.000 0.201 239 Q C 2.248 178.051 176.000 -0.329 0.000 0.972 239 Q CA 1.269 56.919 55.803 -0.255 0.000 0.847 239 Q CB -0.058 28.595 28.738 -0.141 0.000 0.903 239 Q HN 0.506 nan 8.270 nan 0.000 0.433 240 K N 0.047 120.240 120.400 -0.344 0.000 2.032 240 K HA -0.146 4.173 4.320 -0.001 0.000 0.209 240 K C 2.148 178.460 176.600 -0.480 0.000 1.048 240 K CA 1.528 57.601 56.287 -0.357 0.000 0.927 240 K CB -0.199 32.122 32.500 -0.298 0.000 0.712 240 K HN 0.036 nan 8.250 nan 0.000 0.441 241 V N 2.025 121.559 119.914 -0.634 0.000 2.237 241 V HA -0.254 3.865 4.120 -0.001 0.000 0.245 241 V C 2.281 178.029 176.094 -0.577 0.000 1.046 241 V CA 1.749 63.700 62.300 -0.582 0.000 1.007 241 V CB -0.449 30.825 31.823 -0.916 0.000 0.638 241 V HN 0.275 nan 8.190 nan 0.000 0.445 242 I N 0.487 120.578 120.570 -0.798 0.000 2.264 242 I HA -0.215 3.954 4.170 -0.001 0.000 0.248 242 I C 1.046 176.955 176.117 -0.347 0.000 1.111 242 I CA 1.448 62.278 61.300 -0.783 0.000 1.382 242 I CB -0.473 36.996 38.000 -0.885 0.000 1.060 242 I HN 0.339 nan 8.210 nan 0.000 0.418 243 D N 0.346 120.544 120.400 -0.337 0.000 2.676 243 D HA 0.008 4.648 4.640 -0.001 0.000 0.239 243 D C 1.117 177.242 176.300 -0.291 0.000 1.213 243 D CA 0.318 54.176 54.000 -0.238 0.000 0.835 243 D CB 0.337 41.014 40.800 -0.205 0.000 1.009 243 D HN 0.454 nan 8.370 nan 0.000 0.479 244 Q N -1.323 118.248 119.800 -0.381 0.000 1.917 244 Q HA 0.054 4.393 4.340 -0.001 0.000 0.188 244 Q C -0.497 175.136 176.000 -0.613 0.000 0.674 244 Q CA 0.020 55.464 55.803 -0.599 0.000 0.789 244 Q CB 0.499 28.649 28.738 -0.980 0.000 1.231 244 Q HN 0.065 nan 8.270 nan 0.000 0.408 245 F N 0.000 119.952 119.950 0.004 0.000 2.286 245 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 245 F CA 0.000 58.086 58.000 0.143 0.000 1.383 245 F CB 0.000 39.086 39.000 0.143 0.000 1.145 245 F HN 0.000 nan 8.300 nan 0.000 0.574