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 3ca3_1_A DATA FIRST_RESID 1 DATA SEQUENCE TSFTRNIVGR DGLcVDVRNG YDTDGTPLQL WPcGTQRNQR WTFDSDDTIR DATA SEQUENCE SMGKcMTANG LNNGSNIVIF NcSTAAENAI KWEVPIDGSI INPSSGLVMT DATA SEQUENCE APRAASRTIL LLEDNIYAAS QGWTVTNNVK PIVASIVGYK EMcLQSNGEN DATA SEQUENCE NGVWMEDcEA TSLQQQWALY GDRTIRVNST RGLcVTTNGY NSKDLIIILK DATA SEQUENCE cQGLPSQRWF FNSDGAIVNP KSRLVMDVRA SNVSLREIII FPATGNPNQQ DATA SEQUENCE WVTQVLP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.806 174.700 0.177 0.000 1.109 1 T CA 0.000 62.181 62.100 0.135 0.000 1.349 1 T CB 0.000 68.928 68.868 0.100 0.000 0.612 2 S N 1.187 116.995 115.700 0.180 0.000 2.570 2 S HA 0.933 5.399 4.470 -0.008 0.000 0.286 2 S C -0.906 173.865 174.600 0.285 0.000 1.099 2 S CA -0.790 57.517 58.200 0.179 0.000 0.913 2 S CB 2.080 65.326 63.200 0.077 0.000 1.085 2 S HN 0.525 nan 8.310 nan 0.000 0.480 3 F N -1.431 118.606 119.950 0.145 0.000 2.645 3 F HA 0.864 5.386 4.527 -0.008 0.000 0.310 3 F C -1.026 174.901 175.800 0.211 0.000 1.102 3 F CA -0.828 57.254 58.000 0.135 0.000 0.952 3 F CB 1.436 40.495 39.000 0.097 0.000 1.326 3 F HN 0.542 nan 8.300 nan 0.000 0.456 4 T N 2.757 117.465 114.554 0.256 0.000 2.861 4 T HA 0.736 5.082 4.350 -0.008 0.000 0.287 4 T C -0.765 174.094 174.700 0.265 0.000 1.003 4 T CA -0.865 61.348 62.100 0.189 0.000 0.977 4 T CB 1.675 70.607 68.868 0.106 0.000 0.996 4 T HN 0.575 nan 8.240 nan 0.000 0.448 5 R N 1.716 122.401 120.500 0.308 0.000 2.781 5 R HA 0.484 4.820 4.340 -0.008 0.000 0.269 5 R C -0.857 175.638 176.300 0.325 0.000 1.025 5 R CA -0.983 55.294 56.100 0.296 0.000 0.914 5 R CB 1.069 31.554 30.300 0.309 0.000 1.236 5 R HN 0.529 nan 8.270 nan 0.000 0.465 6 N N -0.109 118.752 118.700 0.269 0.000 2.408 6 N HA 0.440 5.175 4.740 -0.008 0.000 0.260 6 N C -0.664 175.040 175.510 0.323 0.000 1.242 6 N CA -0.177 53.059 53.050 0.311 0.000 0.959 6 N CB 0.447 39.065 38.487 0.217 0.000 1.201 6 N HN 0.244 nan 8.380 nan 0.000 0.511 7 I N 0.908 121.666 120.570 0.314 0.000 2.448 7 I HA 0.237 4.402 4.170 -0.008 0.000 0.281 7 I C -0.931 175.350 176.117 0.273 0.000 1.027 7 I CA -0.567 60.861 61.300 0.215 0.000 1.111 7 I CB 1.344 39.332 38.000 -0.021 0.000 1.236 7 I HN 0.134 nan 8.210 nan 0.000 0.452 8 V N 5.492 125.571 119.914 0.275 0.000 2.439 8 V HA 0.907 5.022 4.120 -0.008 0.000 0.282 8 V C 0.681 176.944 176.094 0.282 0.000 1.039 8 V CA -0.111 62.335 62.300 0.244 0.000 0.913 8 V CB 0.876 32.780 31.823 0.135 0.000 0.983 8 V HN 0.890 nan 8.190 nan 0.000 0.460 9 G N 3.464 112.373 108.800 0.181 0.000 3.187 9 G HA2 0.387 4.342 3.960 -0.008 0.000 0.175 9 G HA3 0.387 4.342 3.960 -0.008 0.000 0.175 9 G C -0.326 174.446 174.900 -0.214 0.000 1.112 9 G CA -1.027 43.899 45.100 -0.290 0.000 0.821 9 G HN 0.607 nan 8.290 nan 0.000 0.636 10 R N 0.481 120.757 120.500 -0.373 0.000 2.494 10 R HA 0.100 4.435 4.340 -0.008 0.000 0.291 10 R C -0.236 176.051 176.300 -0.021 0.000 0.953 10 R CA 1.255 57.247 56.100 -0.181 0.000 1.098 10 R CB -0.194 30.008 30.300 -0.163 0.000 0.911 10 R HN 0.497 nan 8.270 nan 0.000 0.407 11 D N 2.652 123.060 120.400 0.014 0.000 3.059 11 D HA -0.191 4.444 4.640 -0.008 0.000 0.220 11 D C 0.731 177.204 176.300 0.289 0.000 1.169 11 D CA 1.952 55.996 54.000 0.074 0.000 0.902 11 D CB -1.165 39.646 40.800 0.018 0.000 1.116 11 D HN 0.974 nan 8.370 nan 0.000 0.417 12 G N -1.498 107.494 108.800 0.319 0.000 2.162 12 G HA2 -0.329 3.626 3.960 -0.008 0.000 0.260 12 G HA3 -0.329 3.626 3.960 -0.008 0.000 0.260 12 G C 0.405 175.366 174.900 0.101 0.000 0.976 12 G CA 0.481 45.693 45.100 0.187 0.000 0.655 12 G HN 0.528 nan 8.290 nan 0.000 0.533 13 L N -0.535 120.754 121.223 0.109 0.000 2.466 13 L HA 0.539 4.874 4.340 -0.008 0.000 0.257 13 L C 1.022 178.000 176.870 0.180 0.000 1.189 13 L CA -0.784 54.123 54.840 0.112 0.000 0.813 13 L CB 0.941 43.063 42.059 0.105 0.000 1.118 13 L HN 0.232 nan 8.230 nan 0.000 0.471 14 c N 0.550 119.279 118.600 0.215 0.000 2.470 14 c HA 0.450 5.015 4.570 -0.008 0.000 0.341 14 c C 0.205 174.479 174.090 0.305 0.000 1.190 14 c CA -0.774 55.716 56.329 0.268 0.000 1.904 14 c CB 1.754 44.414 42.510 0.249 0.000 2.354 14 c HN 0.425 nan 8.230 nan 0.000 0.509 15 V N 3.312 123.392 119.914 0.278 0.000 2.479 15 V HA 0.235 4.350 4.120 -0.008 0.000 0.281 15 V C 0.094 176.422 176.094 0.390 0.000 1.031 15 V CA 0.801 63.208 62.300 0.178 0.000 1.038 15 V CB 0.472 32.167 31.823 -0.213 0.000 0.981 15 V HN 0.849 nan 8.190 nan 0.000 0.478 16 D N 3.944 124.530 120.400 0.309 0.000 2.936 16 D HA 0.272 4.907 4.640 -0.008 0.000 0.238 16 D C -0.936 175.458 176.300 0.157 0.000 1.248 16 D CA -0.404 53.742 54.000 0.243 0.000 0.903 16 D CB 2.597 43.526 40.800 0.215 0.000 1.544 16 D HN 0.263 nan 8.370 nan 0.000 0.543 17 V N 4.446 124.418 119.914 0.096 0.000 2.470 17 V HA 0.194 4.309 4.120 -0.008 0.000 0.276 17 V C 1.156 177.191 176.094 -0.097 0.000 1.040 17 V CA -0.291 62.025 62.300 0.026 0.000 1.008 17 V CB 0.659 32.467 31.823 -0.025 0.000 0.990 17 V HN 0.439 nan 8.190 nan 0.000 0.477 18 R N 4.509 124.944 120.500 -0.109 0.000 2.484 18 R HA 0.029 4.364 4.340 -0.008 0.000 0.293 18 R C 0.966 177.027 176.300 -0.399 0.000 1.023 18 R CA 0.937 56.901 56.100 -0.227 0.000 1.037 18 R CB -0.397 29.810 30.300 -0.155 0.000 0.951 18 R HN 0.939 nan 8.270 nan 0.000 0.418 19 N N 2.311 120.692 118.700 -0.532 0.000 2.900 19 N HA -0.230 4.505 4.740 -0.008 0.000 0.240 19 N C 0.609 175.790 175.510 -0.548 0.000 0.953 19 N CA 0.588 53.216 53.050 -0.703 0.000 0.950 19 N CB -0.952 36.792 38.487 -1.238 0.000 1.102 19 N HN 0.964 nan 8.380 nan 0.000 0.593 20 G N -1.485 107.115 108.800 -0.334 0.000 2.155 20 G HA2 -0.382 3.573 3.960 -0.008 0.000 0.257 20 G HA3 -0.382 3.573 3.960 -0.008 0.000 0.257 20 G C -0.114 174.802 174.900 0.027 0.000 0.983 20 G CA 0.625 45.636 45.100 -0.147 0.000 0.676 20 G HN 0.430 nan 8.290 nan 0.000 0.528 21 Y N 1.059 121.299 120.300 -0.100 0.000 2.411 21 Y HA 0.382 4.929 4.550 -0.006 0.000 0.333 21 Y C 1.344 177.192 175.900 -0.087 0.000 1.186 21 Y CA -1.038 57.011 58.100 -0.085 0.000 1.381 21 Y CB 0.881 39.297 38.460 -0.072 0.000 1.273 21 Y HN 0.315 nan 8.280 nan 0.000 0.546 22 D N -1.486 118.953 120.400 0.065 0.000 2.402 22 D HA -0.006 4.629 4.640 -0.008 0.000 0.216 22 D C 0.135 176.406 176.300 -0.049 0.000 1.128 22 D CA -0.243 53.747 54.000 -0.017 0.000 0.833 22 D CB -0.738 40.029 40.800 -0.054 0.000 0.971 22 D HN 0.410 nan 8.370 nan 0.000 0.503 23 T N -1.228 113.305 114.554 -0.034 0.000 2.928 23 T HA 0.076 4.421 4.350 -0.008 0.000 0.305 23 T C 0.216 174.854 174.700 -0.103 0.000 1.035 23 T CA -0.640 61.411 62.100 -0.081 0.000 1.145 23 T CB 0.757 69.585 68.868 -0.068 0.000 0.963 23 T HN -0.140 nan 8.240 nan 0.000 0.545 24 D N 2.212 122.473 120.400 -0.231 0.000 2.525 24 D HA 0.338 4.973 4.640 -0.008 0.000 0.235 24 D C 1.556 177.801 176.300 -0.091 0.000 1.137 24 D CA 1.785 55.543 54.000 -0.403 0.000 0.868 24 D CB 0.264 40.490 40.800 -0.957 0.000 1.180 24 D HN 1.062 nan 8.370 nan 0.000 0.465 25 G N 1.872 110.754 108.800 0.137 0.000 2.195 25 G HA2 -0.273 3.682 3.960 -0.008 0.000 0.246 25 G HA3 -0.273 3.682 3.960 -0.008 0.000 0.246 25 G C 0.578 175.555 174.900 0.129 0.000 0.984 25 G CA 0.243 45.473 45.100 0.216 0.000 0.633 25 G HN 0.595 nan 8.290 nan 0.000 0.525 26 T N 4.482 119.092 114.554 0.094 0.000 2.867 26 T HA 0.451 4.796 4.350 -0.008 0.000 0.297 26 T C -1.725 173.020 174.700 0.074 0.000 0.989 26 T CA 0.257 62.404 62.100 0.079 0.000 1.159 26 T CB 1.717 70.630 68.868 0.075 0.000 0.928 26 T HN 0.336 nan 8.240 nan 0.000 0.538 27 P HA 0.308 nan 4.420 nan 0.000 0.281 27 P C -0.437 176.886 177.300 0.040 0.000 1.249 27 P CA -0.635 62.494 63.100 0.049 0.000 0.810 27 P CB 0.849 32.572 31.700 0.038 0.000 1.008 28 L N 2.096 123.342 121.223 0.038 0.000 2.371 28 L HA 0.348 4.684 4.340 -0.008 0.000 0.272 28 L C 1.088 177.981 176.870 0.038 0.000 1.124 28 L CA -0.085 54.778 54.840 0.037 0.000 0.816 28 L CB 0.308 42.344 42.059 -0.038 0.000 1.129 28 L HN 0.532 nan 8.230 nan 0.000 0.448 29 Q N 2.308 122.151 119.800 0.072 0.000 2.615 29 Q HA 0.622 4.957 4.340 -0.008 0.000 0.298 29 Q C -1.498 174.610 176.000 0.180 0.000 1.023 29 Q CA -1.058 54.812 55.803 0.110 0.000 0.768 29 Q CB 1.992 30.789 28.738 0.097 0.000 1.500 29 Q HN 0.450 nan 8.270 nan 0.000 0.441 30 L N 1.250 122.607 121.223 0.223 0.000 2.326 30 L HA 0.536 4.871 4.340 -0.008 0.000 0.278 30 L C -0.624 176.475 176.870 0.381 0.000 1.092 30 L CA -0.395 54.609 54.840 0.273 0.000 0.810 30 L CB 0.679 42.869 42.059 0.219 0.000 1.153 30 L HN 0.563 nan 8.230 nan 0.000 0.439 31 W N 4.551 125.908 121.300 0.094 0.000 3.296 31 W HA 0.316 4.972 4.660 -0.006 0.000 0.314 31 W C -2.793 173.771 176.519 0.075 0.000 1.238 31 W CA -1.787 55.599 57.345 0.069 0.000 1.193 31 W CB 2.399 31.891 29.460 0.054 0.000 1.383 31 W HN 0.190 nan 8.180 nan 0.000 0.545 32 P HA -0.038 nan 4.420 nan 0.000 0.265 32 P C -0.175 177.115 177.300 -0.017 0.000 1.187 32 P CA 0.481 63.429 63.100 -0.254 0.000 0.766 32 P CB 0.403 31.830 31.700 -0.455 0.000 0.820 33 c N 3.256 121.878 118.600 0.037 0.000 2.644 33 c HA 0.618 5.183 4.570 -0.008 0.000 0.417 33 c C 1.286 175.432 174.090 0.093 0.000 1.304 33 c CA 0.697 57.087 56.329 0.100 0.000 2.035 33 c CB -0.497 42.062 42.510 0.082 0.000 2.673 33 c HN 0.777 nan 8.230 nan 0.000 0.602 34 G N 0.944 109.818 108.800 0.123 0.000 2.682 34 G HA2 0.542 4.497 3.960 -0.008 0.000 0.303 34 G HA3 0.542 4.497 3.960 -0.008 0.000 0.303 34 G C 0.275 175.226 174.900 0.085 0.000 1.341 34 G CA 0.397 45.556 45.100 0.098 0.000 0.784 34 G HN 0.607 nan 8.290 nan 0.000 0.497 35 T N -1.518 113.073 114.554 0.062 0.000 3.086 35 T HA 0.143 4.488 4.350 -0.008 0.000 0.250 35 T C 0.967 175.680 174.700 0.021 0.000 1.074 35 T CA 0.294 62.419 62.100 0.042 0.000 0.988 35 T CB -0.089 68.798 68.868 0.032 0.000 0.988 35 T HN 0.690 nan 8.240 nan 0.000 0.530 36 Q N 1.296 121.112 119.800 0.027 0.000 2.386 36 Q HA 0.127 4.463 4.340 -0.008 0.000 0.282 36 Q C 0.538 176.506 176.000 -0.053 0.000 1.050 36 Q CA -0.425 55.374 55.803 -0.006 0.000 0.918 36 Q CB 0.814 29.555 28.738 0.004 0.000 1.266 36 Q HN 0.069 nan 8.270 nan 0.000 0.423 37 R N 2.159 122.609 120.500 -0.083 0.000 2.159 37 R HA -0.131 4.204 4.340 -0.008 0.000 0.237 37 R C 1.423 177.579 176.300 -0.240 0.000 1.131 37 R CA 1.447 57.464 56.100 -0.139 0.000 0.982 37 R CB -0.809 29.418 30.300 -0.122 0.000 0.868 37 R HN 0.843 nan 8.270 nan 0.000 0.453 38 N N 0.593 119.168 118.700 -0.208 0.000 2.521 38 N HA -0.099 4.636 4.740 -0.008 0.000 0.188 38 N C 0.783 176.134 175.510 -0.265 0.000 1.146 38 N CA 0.420 53.307 53.050 -0.272 0.000 0.893 38 N CB 0.118 38.500 38.487 -0.175 0.000 0.975 38 N HN 0.356 nan 8.380 nan 0.000 0.451 39 Q N -0.362 119.321 119.800 -0.195 0.000 2.217 39 Q HA 0.224 4.559 4.340 -0.008 0.000 0.217 39 Q C -0.365 175.538 176.000 -0.162 0.000 0.844 39 Q CA -0.309 55.465 55.803 -0.049 0.000 0.957 39 Q CB 0.887 29.694 28.738 0.116 0.000 1.127 39 Q HN 0.140 nan 8.270 nan 0.000 0.503 40 R N 0.147 120.415 120.500 -0.387 0.000 2.229 40 R HA 0.225 4.560 4.340 -0.008 0.000 0.332 40 R C -1.362 174.638 176.300 -0.501 0.000 0.989 40 R CA -0.053 55.895 56.100 -0.253 0.000 0.842 40 R CB 0.257 30.472 30.300 -0.141 0.000 1.119 40 R HN 0.044 nan 8.270 nan 0.000 0.456 41 W N 1.352 122.638 121.300 -0.024 0.000 2.475 41 W HA 0.306 4.962 4.660 -0.007 0.000 0.317 41 W C 0.049 176.474 176.519 -0.157 0.000 1.046 41 W CA -0.533 56.720 57.345 -0.154 0.000 1.215 41 W CB 1.839 31.174 29.460 -0.207 0.000 1.335 41 W HN 0.236 nan 8.180 nan 0.000 0.471 42 T N 4.204 118.708 114.554 -0.083 0.000 2.749 42 T HA 0.388 4.733 4.350 -0.008 0.000 0.287 42 T C -0.878 173.642 174.700 -0.300 0.000 0.970 42 T CA -0.420 61.613 62.100 -0.113 0.000 0.980 42 T CB 0.146 68.964 68.868 -0.083 0.000 0.924 42 T HN -0.023 nan 8.240 nan 0.000 0.456 43 F N 2.913 122.621 119.950 -0.403 0.000 2.391 43 F HA 0.396 4.919 4.527 -0.007 0.000 0.359 43 F C 0.687 176.323 175.800 -0.272 0.000 1.122 43 F CA -0.991 56.770 58.000 -0.399 0.000 1.120 43 F CB 0.894 39.453 39.000 -0.736 0.000 1.142 43 F HN 0.397 nan 8.300 nan 0.000 0.483 44 D N 0.214 120.620 120.400 0.011 0.000 2.228 44 D HA 0.183 4.818 4.640 -0.008 0.000 0.247 44 D C 0.966 177.326 176.300 0.100 0.000 0.995 44 D CA -0.251 53.781 54.000 0.052 0.000 0.903 44 D CB 1.784 42.599 40.800 0.026 0.000 1.205 44 D HN 0.437 nan 8.370 nan 0.000 0.459 45 S N 0.143 115.906 115.700 0.105 0.000 2.500 45 S HA -0.195 4.270 4.470 -0.008 0.000 0.239 45 S C 0.939 175.589 174.600 0.083 0.000 0.989 45 S CA 0.720 58.984 58.200 0.106 0.000 0.951 45 S CB -0.200 63.056 63.200 0.093 0.000 0.759 45 S HN 0.533 nan 8.310 nan 0.000 0.523 46 D N 0.764 121.205 120.400 0.068 0.000 2.324 46 D HA 0.036 4.672 4.640 -0.008 0.000 0.235 46 D C -0.108 176.228 176.300 0.060 0.000 1.095 46 D CA 0.264 54.297 54.000 0.054 0.000 0.871 46 D CB -0.734 40.090 40.800 0.041 0.000 0.906 46 D HN 0.231 nan 8.370 nan 0.000 0.522 47 D N -0.370 120.082 120.400 0.087 0.000 3.090 47 D HA -0.153 4.482 4.640 -0.008 0.000 0.215 47 D C -0.057 176.324 176.300 0.134 0.000 1.140 47 D CA 1.385 55.452 54.000 0.112 0.000 0.937 47 D CB -2.147 38.703 40.800 0.083 0.000 1.108 47 D HN 0.591 nan 8.370 nan 0.000 0.420 48 T N -1.637 112.976 114.554 0.099 0.000 2.918 48 T HA 0.699 5.044 4.350 -0.008 0.000 0.283 48 T C 0.590 175.276 174.700 -0.023 0.000 1.001 48 T CA -0.747 61.416 62.100 0.106 0.000 1.041 48 T CB 2.016 70.927 68.868 0.072 0.000 1.028 48 T HN 0.175 nan 8.240 nan 0.000 0.511 49 I N 1.540 122.055 120.570 -0.091 0.000 2.468 49 I HA 0.437 4.602 4.170 -0.008 0.000 0.285 49 I C 0.005 176.089 176.117 -0.054 0.000 1.039 49 I CA -0.914 60.164 61.300 -0.370 0.000 1.074 49 I CB 1.768 39.330 38.000 -0.730 0.000 1.228 49 I HN 0.539 nan 8.210 nan 0.000 0.436 50 R N 3.489 123.977 120.500 -0.020 0.000 2.637 50 R HA 0.738 5.073 4.340 -0.008 0.000 0.291 50 R C -0.811 175.399 176.300 -0.150 0.000 0.963 50 R CA -0.813 55.296 56.100 0.015 0.000 0.901 50 R CB 2.576 32.848 30.300 -0.046 0.000 1.160 50 R HN 0.551 nan 8.270 nan 0.000 0.457 51 S N 1.991 117.478 115.700 -0.354 0.000 2.547 51 S HA 0.325 4.791 4.470 -0.008 0.000 0.281 51 S C 0.126 174.510 174.600 -0.359 0.000 1.118 51 S CA -0.558 57.248 58.200 -0.657 0.000 0.947 51 S CB 0.801 63.131 63.200 -1.450 0.000 1.053 51 S HN 0.797 nan 8.310 nan 0.000 0.482 52 M N 3.146 122.571 119.600 -0.290 0.000 2.393 52 M HA -0.229 4.247 4.480 -0.008 0.000 0.201 52 M C 0.996 177.220 176.300 -0.127 0.000 0.403 52 M CA 1.068 56.259 55.300 -0.182 0.000 0.471 52 M CB -2.098 30.398 32.600 -0.172 0.000 1.669 52 M HN 1.326 nan 8.290 nan 0.000 0.864 53 G N -0.374 108.357 108.800 -0.116 0.000 2.184 53 G HA2 -0.283 3.672 3.960 -0.008 0.000 0.264 53 G HA3 -0.283 3.672 3.960 -0.008 0.000 0.264 53 G C 0.109 174.978 174.900 -0.052 0.000 0.975 53 G CA 1.076 46.132 45.100 -0.073 0.000 0.642 53 G HN 0.518 nan 8.290 nan 0.000 0.536 54 K N -1.147 119.219 120.400 -0.056 0.000 2.306 54 K HA 0.677 4.992 4.320 -0.008 0.000 0.236 54 K C -0.424 176.200 176.600 0.041 0.000 1.013 54 K CA -0.684 55.599 56.287 -0.007 0.000 0.857 54 K CB 1.873 34.363 32.500 -0.017 0.000 1.214 54 K HN 0.094 nan 8.250 nan 0.000 0.449 55 c N 1.637 120.301 118.600 0.108 0.000 2.358 55 c HA 0.350 4.916 4.570 -0.008 0.000 0.342 55 c C 0.459 174.675 174.090 0.210 0.000 1.234 55 c CA -0.753 55.668 56.329 0.155 0.000 1.969 55 c CB 0.464 43.072 42.510 0.162 0.000 2.346 55 c HN 0.806 nan 8.230 nan 0.000 0.525 56 M N 3.467 123.183 119.600 0.193 0.000 2.303 56 M HA 0.145 4.620 4.480 -0.008 0.000 0.350 56 M C -0.452 176.032 176.300 0.306 0.000 1.518 56 M CA 1.511 56.845 55.300 0.056 0.000 1.070 56 M CB 0.076 32.369 32.600 -0.513 0.000 1.910 56 M HN 0.797 nan 8.290 nan 0.000 0.458 57 T N 4.743 119.469 114.554 0.287 0.000 2.921 57 T HA 0.578 4.923 4.350 -0.008 0.000 0.297 57 T C -0.743 174.111 174.700 0.258 0.000 1.013 57 T CA -0.679 61.596 62.100 0.292 0.000 0.990 57 T CB 1.599 70.573 68.868 0.178 0.000 1.023 57 T HN 0.754 nan 8.240 nan 0.000 0.447 58 A N 3.033 125.984 122.820 0.218 0.000 2.451 58 A HA 0.397 4.712 4.320 -0.008 0.000 0.266 58 A C 0.604 178.189 177.584 0.001 0.000 1.119 58 A CA -0.317 51.782 52.037 0.105 0.000 0.786 58 A CB -0.259 18.727 19.000 -0.023 0.000 1.061 58 A HN 0.670 nan 8.150 nan 0.000 0.503 59 N N 2.340 121.048 118.700 0.013 0.000 3.188 59 N HA 0.440 5.175 4.740 -0.008 0.000 0.279 59 N C 0.236 175.727 175.510 -0.031 0.000 1.213 59 N CA 1.189 54.222 53.050 -0.028 0.000 1.138 59 N CB -0.375 38.119 38.487 0.012 0.000 1.417 59 N HN 1.317 nan 8.380 nan 0.000 0.526 60 G N 0.763 109.530 108.800 -0.056 0.000 2.629 60 G HA2 -0.107 3.848 3.960 -0.008 0.000 0.686 60 G HA3 -0.107 3.848 3.960 -0.008 0.000 0.686 60 G C -0.504 174.365 174.900 -0.052 0.000 1.232 60 G CA -0.694 44.376 45.100 -0.050 0.000 0.803 60 G HN 0.336 nan 8.290 nan 0.000 0.638 61 L N 1.113 122.300 121.223 -0.059 0.000 3.209 61 L HA 0.310 4.645 4.340 -0.008 0.000 0.279 61 L C 0.528 177.367 176.870 -0.052 0.000 1.301 61 L CA -0.466 54.332 54.840 -0.070 0.000 1.004 61 L CB -0.045 41.956 42.059 -0.095 0.000 1.402 61 L HN 0.495 nan 8.230 nan 0.000 0.577 62 N N -0.595 118.084 118.700 -0.034 0.000 2.432 62 N HA 0.240 4.975 4.740 -0.008 0.000 0.292 62 N C -0.361 175.140 175.510 -0.016 0.000 1.193 62 N CA -0.897 52.138 53.050 -0.026 0.000 0.878 62 N CB 0.643 39.118 38.487 -0.021 0.000 1.252 62 N HN -0.036 nan 8.380 nan 0.000 0.520 63 N N 0.294 118.985 118.700 -0.014 0.000 2.434 63 N HA 0.198 4.934 4.740 -0.008 0.000 0.268 63 N C 0.767 176.277 175.510 0.000 0.000 1.256 63 N CA 1.407 54.452 53.050 -0.007 0.000 0.914 63 N CB -0.169 38.311 38.487 -0.010 0.000 1.088 63 N HN 0.794 nan 8.380 nan 0.000 0.478 64 G N 1.509 110.314 108.800 0.009 0.000 2.179 64 G HA2 -0.231 3.724 3.960 -0.008 0.000 0.220 64 G HA3 -0.231 3.724 3.960 -0.008 0.000 0.220 64 G C 0.007 174.918 174.900 0.018 0.000 0.990 64 G CA 0.083 45.193 45.100 0.015 0.000 0.646 64 G HN 0.640 nan 8.290 nan 0.000 0.517 65 S N 1.305 117.014 115.700 0.015 0.000 2.562 65 S HA 0.327 4.792 4.470 -0.008 0.000 0.281 65 S C 0.691 175.309 174.600 0.031 0.000 1.333 65 S CA -0.376 57.834 58.200 0.016 0.000 1.052 65 S CB 0.550 63.754 63.200 0.006 0.000 0.884 65 S HN 0.456 nan 8.310 nan 0.000 0.506 66 N N 1.680 120.399 118.700 0.032 0.000 2.503 66 N HA 0.256 4.991 4.740 -0.008 0.000 0.267 66 N C -0.521 175.021 175.510 0.053 0.000 1.214 66 N CA 0.115 53.189 53.050 0.040 0.000 0.959 66 N CB 0.638 39.148 38.487 0.039 0.000 1.142 66 N HN 0.445 nan 8.380 nan 0.000 0.455 67 I N 1.383 121.981 120.570 0.046 0.000 2.412 67 I HA 0.339 4.504 4.170 -0.008 0.000 0.296 67 I C 0.389 176.530 176.117 0.040 0.000 0.987 67 I CA -0.818 60.511 61.300 0.049 0.000 1.180 67 I CB 1.609 39.590 38.000 -0.032 0.000 1.340 67 I HN 0.218 nan 8.210 nan 0.000 0.455 68 V N 3.655 123.618 119.914 0.082 0.000 3.156 68 V HA 0.622 4.738 4.120 -0.008 0.000 0.310 68 V C -0.959 175.230 176.094 0.157 0.000 1.234 68 V CA -0.914 61.456 62.300 0.117 0.000 1.065 68 V CB 2.163 34.078 31.823 0.154 0.000 1.088 68 V HN 0.539 nan 8.190 nan 0.000 0.451 69 I N 1.211 121.884 120.570 0.173 0.000 2.428 69 I HA 0.784 4.950 4.170 -0.008 0.000 0.296 69 I C -0.886 175.372 176.117 0.235 0.000 0.985 69 I CA -0.521 60.889 61.300 0.184 0.000 1.260 69 I CB 1.215 39.280 38.000 0.109 0.000 1.389 69 I HN 0.734 nan 8.210 nan 0.000 0.484 70 F N 6.050 126.033 119.950 0.056 0.000 2.665 70 F HA 0.303 4.827 4.527 -0.006 0.000 0.308 70 F C -0.178 175.640 175.800 0.030 0.000 1.112 70 F CA -0.986 57.037 58.000 0.039 0.000 0.972 70 F CB 1.055 40.081 39.000 0.043 0.000 1.295 70 F HN 0.459 nan 8.300 nan 0.000 0.440 71 N N 3.074 121.753 118.700 -0.036 0.000 2.217 71 N HA -0.106 4.629 4.740 -0.008 0.000 0.268 71 N C 0.843 176.472 175.510 0.197 0.000 1.290 71 N CA 0.492 53.568 53.050 0.044 0.000 0.831 71 N CB 0.812 39.267 38.487 -0.053 0.000 1.057 71 N HN 0.796 nan 8.380 nan 0.000 0.481 72 c N 1.896 120.565 118.600 0.115 0.000 2.435 72 c HA -0.100 4.466 4.570 -0.008 0.000 0.279 72 c C 2.599 176.744 174.090 0.091 0.000 1.321 72 c CA 1.144 57.537 56.329 0.107 0.000 1.752 72 c CB -1.325 41.225 42.510 0.067 0.000 1.959 72 c HN 0.883 nan 8.230 nan 0.000 0.500 73 S N 0.532 116.278 115.700 0.077 0.000 2.478 73 S HA -0.086 4.379 4.470 -0.008 0.000 0.222 73 S C 1.549 176.194 174.600 0.075 0.000 1.008 73 S CA 1.390 59.626 58.200 0.059 0.000 0.928 73 S CB -0.756 62.467 63.200 0.038 0.000 0.781 73 S HN 0.746 nan 8.310 nan 0.000 0.518 74 T N -0.579 114.052 114.554 0.127 0.000 3.037 74 T HA 0.545 4.891 4.350 -0.008 0.000 0.252 74 T C 0.855 175.650 174.700 0.159 0.000 1.073 74 T CA 0.251 62.444 62.100 0.154 0.000 1.091 74 T CB -0.350 68.636 68.868 0.197 0.000 0.935 74 T HN 0.513 nan 8.240 nan 0.000 0.488 75 A N 1.636 124.564 122.820 0.180 0.000 2.448 75 A HA 0.695 5.010 4.320 -0.008 0.000 0.239 75 A C 0.845 178.392 177.584 -0.062 0.000 1.080 75 A CA -0.182 51.827 52.037 -0.047 0.000 0.779 75 A CB -0.480 18.517 19.000 -0.005 0.000 1.026 75 A HN 0.854 nan 8.150 nan 0.000 0.499 76 A N 0.313 123.054 122.820 -0.131 0.000 2.477 76 A HA 0.360 4.675 4.320 -0.008 0.000 0.246 76 A C 1.015 178.548 177.584 -0.084 0.000 1.078 76 A CA 0.475 52.453 52.037 -0.098 0.000 0.770 76 A CB -0.047 18.881 19.000 -0.119 0.000 1.011 76 A HN 0.994 nan 8.150 nan 0.000 0.494 77 E N 2.289 122.449 120.200 -0.066 0.000 2.118 77 E HA -0.192 4.154 4.350 -0.008 0.000 0.195 77 E C 1.516 178.052 176.600 -0.106 0.000 0.992 77 E CA 2.280 58.641 56.400 -0.064 0.000 0.804 77 E CB -0.255 29.416 29.700 -0.049 0.000 0.741 77 E HN 0.874 nan 8.360 nan 0.000 0.458 78 N N -0.824 117.803 118.700 -0.121 0.000 2.289 78 N HA -0.145 4.591 4.740 -0.008 0.000 0.184 78 N C 1.412 176.779 175.510 -0.239 0.000 1.016 78 N CA 0.711 53.662 53.050 -0.165 0.000 0.872 78 N CB -0.085 38.317 38.487 -0.142 0.000 0.973 78 N HN 0.202 nan 8.380 nan 0.000 0.433 79 A N 0.978 123.677 122.820 -0.202 0.000 2.123 79 A HA 0.066 4.382 4.320 -0.008 0.000 0.214 79 A C 1.777 179.240 177.584 -0.201 0.000 1.152 79 A CA 0.321 52.229 52.037 -0.215 0.000 0.728 79 A CB -0.318 18.590 19.000 -0.153 0.000 0.814 79 A HN 0.453 nan 8.150 nan 0.000 0.464 80 I N -4.895 115.582 120.570 -0.154 0.000 4.025 80 I HA 0.337 4.502 4.170 -0.008 0.000 0.336 80 I C -0.611 175.461 176.117 -0.075 0.000 1.390 80 I CA -0.413 60.892 61.300 0.007 0.000 1.099 80 I CB 0.395 38.439 38.000 0.074 0.000 1.049 80 I HN -0.232 nan 8.210 nan 0.000 0.394 81 K N 1.533 121.711 120.400 -0.371 0.000 2.159 81 K HA 0.481 4.796 4.320 -0.008 0.000 0.266 81 K C -1.750 174.455 176.600 -0.659 0.000 0.975 81 K CA -0.063 56.044 56.287 -0.299 0.000 0.865 81 K CB 1.326 33.710 32.500 -0.193 0.000 1.087 81 K HN 0.193 nan 8.250 nan 0.000 0.446 82 W N 0.404 121.679 121.300 -0.042 0.000 3.031 82 W HA 0.376 5.031 4.660 -0.008 0.000 0.337 82 W C 0.266 176.784 176.519 -0.002 0.000 1.187 82 W CA -0.597 56.721 57.345 -0.045 0.000 1.166 82 W CB 1.538 30.947 29.460 -0.084 0.000 1.437 82 W HN 0.263 nan 8.180 nan 0.000 0.551 83 E N 0.472 120.820 120.200 0.247 0.000 2.392 83 E HA 0.612 4.957 4.350 -0.008 0.000 0.269 83 E C -1.491 175.217 176.600 0.180 0.000 0.924 83 E CA -0.960 55.547 56.400 0.179 0.000 0.784 83 E CB 2.596 32.356 29.700 0.099 0.000 1.292 83 E HN 0.213 nan 8.360 nan 0.000 0.447 84 V N 3.317 123.319 119.914 0.148 0.000 2.315 84 V HA 0.249 4.364 4.120 -0.008 0.000 0.265 84 V C -2.286 173.855 176.094 0.079 0.000 1.019 84 V CA -1.577 60.795 62.300 0.121 0.000 0.824 84 V CB 0.860 32.756 31.823 0.123 0.000 1.072 84 V HN 0.408 nan 8.190 nan 0.000 0.448 85 P HA 0.150 nan 4.420 nan 0.000 0.269 85 P C 1.488 178.771 177.300 -0.029 0.000 1.217 85 P CA -0.109 63.001 63.100 0.016 0.000 0.783 85 P CB 0.706 32.411 31.700 0.009 0.000 0.898 86 I N -0.134 120.389 120.570 -0.079 0.000 2.567 86 I HA -0.182 3.983 4.170 -0.008 0.000 0.257 86 I C 1.027 176.885 176.117 -0.432 0.000 1.184 86 I CA 1.669 62.899 61.300 -0.117 0.000 1.451 86 I CB -0.654 37.346 38.000 -0.000 0.000 1.089 86 I HN 0.185 nan 8.210 nan 0.000 0.441 87 D N 1.314 121.354 120.400 -0.600 0.000 2.349 87 D HA 0.100 4.735 4.640 -0.008 0.000 0.224 87 D C 1.631 177.829 176.300 -0.170 0.000 1.029 87 D CA 0.698 54.269 54.000 -0.716 0.000 0.879 87 D CB -0.009 40.474 40.800 -0.529 0.000 0.906 87 D HN 0.568 nan 8.370 nan 0.000 0.528 88 G N -0.672 108.102 108.800 -0.043 0.000 2.159 88 G HA2 -0.245 3.710 3.960 -0.008 0.000 0.227 88 G HA3 -0.245 3.710 3.960 -0.008 0.000 0.227 88 G C 0.328 175.331 174.900 0.172 0.000 0.986 88 G CA 0.138 45.294 45.100 0.094 0.000 0.651 88 G HN 0.421 nan 8.290 nan 0.000 0.523 89 S N -0.392 115.385 115.700 0.129 0.000 2.600 89 S HA 0.661 5.127 4.470 -0.008 0.000 0.265 89 S C 0.401 175.119 174.600 0.196 0.000 1.325 89 S CA 0.165 58.480 58.200 0.192 0.000 1.002 89 S CB 1.174 64.427 63.200 0.088 0.000 0.921 89 S HN 0.415 nan 8.310 nan 0.000 0.554 90 I N 1.765 122.439 120.570 0.173 0.000 2.439 90 I HA 0.436 4.602 4.170 -0.008 0.000 0.283 90 I C -0.770 175.443 176.117 0.161 0.000 1.023 90 I CA -0.134 61.204 61.300 0.063 0.000 1.100 90 I CB 1.104 38.950 38.000 -0.257 0.000 1.238 90 I HN 0.468 nan 8.210 nan 0.000 0.445 91 I N 6.506 127.206 120.570 0.216 0.000 2.493 91 I HA 0.334 4.499 4.170 -0.008 0.000 0.298 91 I C -0.263 175.944 176.117 0.150 0.000 0.998 91 I CA -0.519 60.880 61.300 0.165 0.000 1.137 91 I CB 1.636 39.670 38.000 0.056 0.000 1.310 91 I HN 0.586 nan 8.210 nan 0.000 0.445 92 N N 8.254 126.903 118.700 -0.086 0.000 2.437 92 N HA 0.242 4.977 4.740 -0.008 0.000 0.243 92 N C -2.122 173.218 175.510 -0.284 0.000 1.041 92 N CA -1.521 51.227 53.050 -0.502 0.000 0.940 92 N CB 1.646 39.723 38.487 -0.684 0.000 1.133 92 N HN 0.370 nan 8.380 nan 0.000 0.506 93 P HA -0.128 nan 4.420 nan 0.000 0.216 93 P C 1.495 178.707 177.300 -0.146 0.000 1.150 93 P CA 0.865 63.877 63.100 -0.147 0.000 0.837 93 P CB 0.301 31.930 31.700 -0.118 0.000 0.786 94 S N -0.351 115.234 115.700 -0.191 0.000 2.359 94 S HA -0.154 4.311 4.470 -0.008 0.000 0.224 94 S C 2.081 176.605 174.600 -0.128 0.000 1.035 94 S CA 2.188 60.296 58.200 -0.153 0.000 1.018 94 S CB -0.947 62.148 63.200 -0.176 0.000 0.876 94 S HN 0.280 nan 8.310 nan 0.000 0.448 95 S N -0.615 114.997 115.700 -0.147 0.000 2.458 95 S HA 0.326 4.791 4.470 -0.008 0.000 0.223 95 S C 1.755 176.301 174.600 -0.090 0.000 1.019 95 S CA 1.019 59.152 58.200 -0.111 0.000 0.937 95 S CB -0.516 62.614 63.200 -0.116 0.000 0.788 95 S HN 1.368 nan 8.310 nan 0.000 0.511 96 G N 1.100 109.842 108.800 -0.097 0.000 2.168 96 G HA2 -0.242 3.713 3.960 -0.008 0.000 0.263 96 G HA3 -0.242 3.713 3.960 -0.008 0.000 0.263 96 G C -0.002 174.858 174.900 -0.067 0.000 0.977 96 G CA 0.631 45.686 45.100 -0.075 0.000 0.659 96 G HN 0.559 nan 8.290 nan 0.000 0.533 97 L N 0.029 121.214 121.223 -0.063 0.000 2.421 97 L HA 0.727 5.062 4.340 -0.008 0.000 0.263 97 L C 0.975 177.848 176.870 0.005 0.000 1.122 97 L CA -0.880 53.939 54.840 -0.035 0.000 0.804 97 L CB 1.470 43.514 42.059 -0.026 0.000 1.150 97 L HN 0.285 nan 8.230 nan 0.000 0.457 98 V N -0.221 119.710 119.914 0.029 0.000 2.914 98 V HA 0.490 4.605 4.120 -0.008 0.000 0.314 98 V C -0.234 175.932 176.094 0.120 0.000 1.084 98 V CA -1.017 61.331 62.300 0.081 0.000 0.963 98 V CB 1.852 33.697 31.823 0.037 0.000 1.025 98 V HN 0.825 nan 8.190 nan 0.000 0.432 99 M N 3.328 123.002 119.600 0.123 0.000 2.246 99 M HA 0.391 4.866 4.480 -0.008 0.000 0.350 99 M C -0.347 176.142 176.300 0.315 0.000 1.406 99 M CA 0.911 56.241 55.300 0.051 0.000 1.089 99 M CB 0.223 32.599 32.600 -0.373 0.000 1.782 99 M HN 1.013 nan 8.290 nan 0.000 0.457 100 T N 4.433 119.148 114.554 0.270 0.000 2.886 100 T HA 0.663 5.008 4.350 -0.008 0.000 0.292 100 T C -0.939 173.934 174.700 0.289 0.000 1.012 100 T CA -0.742 61.528 62.100 0.284 0.000 0.982 100 T CB 1.693 70.643 68.868 0.136 0.000 1.018 100 T HN 0.694 nan 8.240 nan 0.000 0.451 101 A N 4.079 127.059 122.820 0.266 0.000 2.341 101 A HA 0.611 4.926 4.320 -0.008 0.000 0.326 101 A C -1.936 175.700 177.584 0.088 0.000 1.402 101 A CA -1.555 50.593 52.037 0.186 0.000 0.957 101 A CB 0.268 19.352 19.000 0.141 0.000 1.151 101 A HN 0.499 nan 8.150 nan 0.000 0.533 102 P HA 0.025 nan 4.420 nan 0.000 0.233 102 P C 0.245 177.567 177.300 0.036 0.000 1.167 102 P CA 0.896 64.025 63.100 0.050 0.000 0.770 102 P CB 0.299 32.028 31.700 0.048 0.000 0.837 103 R N -1.760 118.766 120.500 0.043 0.000 2.867 103 R HA 0.662 4.997 4.340 -0.008 0.000 0.268 103 R C 0.523 176.842 176.300 0.032 0.000 1.014 103 R CA -0.640 55.480 56.100 0.033 0.000 0.946 103 R CB 1.183 31.506 30.300 0.038 0.000 1.208 103 R HN -0.252 nan 8.270 nan 0.000 0.477 104 A N 0.802 123.633 122.820 0.018 0.000 2.123 104 A HA 0.241 4.557 4.320 -0.008 0.000 0.214 104 A C 0.856 178.457 177.584 0.028 0.000 1.152 104 A CA 0.645 52.689 52.037 0.012 0.000 0.728 104 A CB -0.017 18.979 19.000 -0.007 0.000 0.814 104 A HN 0.672 nan 8.150 nan 0.000 0.464 105 A N 0.285 123.127 122.820 0.037 0.000 2.445 105 A HA 0.486 4.802 4.320 -0.008 0.000 0.242 105 A C 0.782 178.407 177.584 0.068 0.000 1.075 105 A CA -0.109 51.953 52.037 0.041 0.000 0.777 105 A CB -0.112 18.915 19.000 0.045 0.000 1.013 105 A HN 0.347 nan 8.150 nan 0.000 0.493 106 S N 0.687 116.418 115.700 0.052 0.000 2.550 106 S HA 0.166 4.632 4.470 -0.008 0.000 0.285 106 S C 1.040 175.766 174.600 0.209 0.000 1.326 106 S CA 0.661 58.931 58.200 0.117 0.000 1.037 106 S CB 0.048 63.238 63.200 -0.015 0.000 0.838 106 S HN 0.786 nan 8.310 nan 0.000 0.519 107 R N -1.369 119.321 120.500 0.316 0.000 3.922 107 R HA -0.144 4.191 4.340 -0.008 0.000 0.447 107 R C -0.241 176.142 176.300 0.139 0.000 1.035 107 R CA 1.024 57.261 56.100 0.227 0.000 1.289 107 R CB -2.759 27.661 30.300 0.199 0.000 1.906 107 R HN 0.626 nan 8.270 nan 0.000 0.540 108 T N 2.723 117.359 114.554 0.135 0.000 2.867 108 T HA 0.185 4.531 4.350 -0.008 0.000 0.297 108 T C 0.886 175.651 174.700 0.108 0.000 0.989 108 T CA 0.018 62.183 62.100 0.107 0.000 1.159 108 T CB 0.678 69.608 68.868 0.103 0.000 0.928 108 T HN 0.053 nan 8.240 nan 0.000 0.538 109 I N 3.676 124.295 120.570 0.083 0.000 2.575 109 I HA 0.186 4.352 4.170 -0.008 0.000 0.285 109 I C 0.580 176.743 176.117 0.076 0.000 1.085 109 I CA -0.383 60.958 61.300 0.069 0.000 1.403 109 I CB 0.431 38.462 38.000 0.052 0.000 1.409 109 I HN 0.489 nan 8.210 nan 0.000 0.557 110 L N 6.686 127.945 121.223 0.059 0.000 2.312 110 L HA 0.511 4.847 4.340 -0.008 0.000 0.281 110 L C -0.224 176.667 176.870 0.035 0.000 1.070 110 L CA -0.463 54.408 54.840 0.053 0.000 0.805 110 L CB 1.017 43.062 42.059 -0.023 0.000 1.174 110 L HN 0.339 nan 8.230 nan 0.000 0.434 111 L N 3.385 124.641 121.223 0.056 0.000 2.333 111 L HA 0.543 4.878 4.340 -0.008 0.000 0.263 111 L C -0.590 176.318 176.870 0.063 0.000 1.014 111 L CA -0.806 54.065 54.840 0.053 0.000 0.820 111 L CB 2.484 44.574 42.059 0.051 0.000 1.352 111 L HN 0.432 nan 8.230 nan 0.000 0.421 112 L N 1.888 123.149 121.223 0.064 0.000 2.290 112 L HA 0.403 4.738 4.340 -0.008 0.000 0.284 112 L C -0.200 176.694 176.870 0.040 0.000 1.078 112 L CA 0.038 54.919 54.840 0.068 0.000 0.815 112 L CB 0.979 43.076 42.059 0.063 0.000 1.162 112 L HN 0.640 nan 8.230 nan 0.000 0.435 113 E N 1.644 121.864 120.200 0.034 0.000 2.446 113 E HA 0.249 4.594 4.350 -0.008 0.000 0.276 113 E C -1.456 175.136 176.600 -0.012 0.000 0.969 113 E CA -1.070 55.337 56.400 0.011 0.000 0.800 113 E CB 1.826 31.537 29.700 0.018 0.000 1.341 113 E HN 0.451 nan 8.360 nan 0.000 0.460 114 D N 1.694 122.079 120.400 -0.026 0.000 2.525 114 D HA -0.058 4.578 4.640 -0.008 0.000 0.235 114 D C -0.138 176.114 176.300 -0.080 0.000 1.137 114 D CA 0.530 54.500 54.000 -0.051 0.000 0.868 114 D CB 0.339 41.112 40.800 -0.044 0.000 1.180 114 D HN 0.240 nan 8.370 nan 0.000 0.465 115 N N 1.883 120.503 118.700 -0.132 0.000 2.452 115 N HA 0.043 4.779 4.740 -0.008 0.000 0.266 115 N C 0.519 175.874 175.510 -0.259 0.000 1.175 115 N CA -0.112 52.792 53.050 -0.243 0.000 0.945 115 N CB 0.226 38.487 38.487 -0.376 0.000 1.063 115 N HN 0.447 nan 8.380 nan 0.000 0.472 116 I N 0.532 120.974 120.570 -0.213 0.000 4.081 116 I HA 0.305 4.470 4.170 -0.008 0.000 0.333 116 I C -0.605 175.492 176.117 -0.033 0.000 1.413 116 I CA -0.516 60.716 61.300 -0.113 0.000 1.110 116 I CB -0.306 37.656 38.000 -0.064 0.000 1.082 116 I HN 0.353 nan 8.210 nan 0.000 0.402 117 Y N 0.897 121.150 120.300 -0.079 0.000 3.589 117 Y HA -0.252 4.294 4.550 -0.008 0.000 0.218 117 Y C 1.059 176.898 175.900 -0.102 0.000 1.234 117 Y CA 0.231 58.275 58.100 -0.094 0.000 1.576 117 Y CB -1.907 36.477 38.460 -0.127 0.000 1.487 117 Y HN 0.559 nan 8.280 nan 0.000 0.616 118 A N 0.416 123.232 122.820 -0.006 0.000 2.332 118 A HA 0.708 5.023 4.320 -0.008 0.000 0.258 118 A C 1.386 178.939 177.584 -0.052 0.000 1.087 118 A CA 0.077 52.100 52.037 -0.023 0.000 0.802 118 A CB 0.589 19.573 19.000 -0.026 0.000 1.042 118 A HN 0.836 nan 8.150 nan 0.000 0.489 119 A N 0.844 123.624 122.820 -0.068 0.000 2.019 119 A HA -0.052 4.263 4.320 -0.008 0.000 0.219 119 A C 2.221 179.708 177.584 -0.162 0.000 1.164 119 A CA 2.120 54.097 52.037 -0.100 0.000 0.644 119 A CB -1.022 17.934 19.000 -0.075 0.000 0.805 119 A HN 1.698 nan 8.150 nan 0.000 0.449 120 S N -0.774 114.853 115.700 -0.123 0.000 2.537 120 S HA -0.140 4.325 4.470 -0.008 0.000 0.240 120 S C 1.292 175.794 174.600 -0.163 0.000 0.981 120 S CA 1.250 59.365 58.200 -0.143 0.000 0.948 120 S CB -0.307 62.863 63.200 -0.050 0.000 0.759 120 S HN 0.721 nan 8.310 nan 0.000 0.531 121 Q N 0.539 120.258 119.800 -0.135 0.000 2.179 121 Q HA 0.327 4.663 4.340 -0.008 0.000 0.213 121 Q C 0.559 176.484 176.000 -0.126 0.000 0.833 121 Q CA -0.128 55.676 55.803 0.002 0.000 0.990 121 Q CB 1.037 29.798 28.738 0.038 0.000 1.132 121 Q HN 0.601 nan 8.270 nan 0.000 0.493 122 G N 0.290 108.837 108.800 -0.422 0.000 2.367 122 G HA2 0.449 4.404 3.960 -0.008 0.000 0.314 122 G HA3 0.449 4.404 3.960 -0.008 0.000 0.314 122 G C -1.468 172.965 174.900 -0.777 0.000 1.130 122 G CA -0.260 44.632 45.100 -0.346 0.000 0.864 122 G HN 0.090 nan 8.290 nan 0.000 0.486 123 W N -0.395 120.929 121.300 0.041 0.000 3.083 123 W HA 0.597 5.252 4.660 -0.008 0.000 0.333 123 W C -0.434 176.114 176.519 0.049 0.000 1.217 123 W CA -0.695 56.670 57.345 0.033 0.000 1.170 123 W CB 2.209 31.665 29.460 -0.007 0.000 1.437 123 W HN 0.502 nan 8.180 nan 0.000 0.557 124 T N 1.565 116.281 114.554 0.270 0.000 2.937 124 T HA 0.407 4.753 4.350 -0.008 0.000 0.297 124 T C -1.165 173.633 174.700 0.163 0.000 0.991 124 T CA -0.641 61.566 62.100 0.178 0.000 0.990 124 T CB 1.330 70.274 68.868 0.127 0.000 0.991 124 T HN 0.154 nan 8.240 nan 0.000 0.440 125 V N 3.822 123.800 119.914 0.108 0.000 2.368 125 V HA 0.686 4.802 4.120 -0.008 0.000 0.266 125 V C 0.491 176.628 176.094 0.071 0.000 1.045 125 V CA -0.027 62.313 62.300 0.067 0.000 0.899 125 V CB 0.751 32.504 31.823 -0.118 0.000 1.006 125 V HN 1.023 nan 8.190 nan 0.000 0.470 126 T N 3.349 117.971 114.554 0.113 0.000 2.886 126 T HA 0.283 4.629 4.350 -0.008 0.000 0.330 126 T C 0.315 175.081 174.700 0.111 0.000 1.488 126 T CA -0.556 61.600 62.100 0.093 0.000 1.054 126 T CB 1.697 70.605 68.868 0.067 0.000 1.348 126 T HN 0.452 nan 8.240 nan 0.000 0.489 127 N N 1.932 120.686 118.700 0.089 0.000 2.424 127 N HA 0.101 4.836 4.740 -0.008 0.000 0.178 127 N C 0.216 175.761 175.510 0.058 0.000 1.060 127 N CA 0.187 53.287 53.050 0.084 0.000 0.901 127 N CB -0.046 38.485 38.487 0.073 0.000 0.979 127 N HN 0.515 nan 8.380 nan 0.000 0.451 128 N N 1.021 119.746 118.700 0.041 0.000 2.415 128 N HA 0.018 4.754 4.740 -0.008 0.000 0.246 128 N C 0.733 176.254 175.510 0.018 0.000 1.078 128 N CA -0.126 52.937 53.050 0.021 0.000 0.942 128 N CB 0.858 39.347 38.487 0.004 0.000 1.140 128 N HN -0.081 nan 8.380 nan 0.000 0.501 129 V N 0.563 120.488 119.914 0.018 0.000 3.633 129 V HA 0.296 4.411 4.120 -0.008 0.000 0.283 129 V C 0.422 176.496 176.094 -0.034 0.000 1.305 129 V CA 0.229 62.538 62.300 0.015 0.000 1.153 129 V CB -0.913 30.933 31.823 0.039 0.000 0.950 129 V HN 0.353 nan 8.190 nan 0.000 0.432 130 K N 1.456 121.823 120.400 -0.054 0.000 2.123 130 K HA 0.546 4.861 4.320 -0.008 0.000 0.259 130 K C -2.704 173.805 176.600 -0.152 0.000 0.960 130 K CA -2.057 54.167 56.287 -0.105 0.000 0.872 130 K CB 1.254 33.710 32.500 -0.072 0.000 1.079 130 K HN 0.085 nan 8.250 nan 0.000 0.440 131 P HA 0.003 nan 4.420 nan 0.000 0.267 131 P C -0.469 176.755 177.300 -0.127 0.000 1.200 131 P CA -0.089 62.832 63.100 -0.298 0.000 0.772 131 P CB 0.348 31.734 31.700 -0.524 0.000 0.855 132 I N 2.732 123.257 120.570 -0.075 0.000 2.441 132 I HA 0.101 4.266 4.170 -0.008 0.000 0.287 132 I C 0.160 176.273 176.117 -0.005 0.000 1.049 132 I CA -0.355 60.920 61.300 -0.041 0.000 1.381 132 I CB 0.547 38.517 38.000 -0.050 0.000 1.409 132 I HN 0.027 nan 8.210 nan 0.000 0.523 133 V N 6.122 126.037 119.914 0.002 0.000 2.370 133 V HA 0.819 4.935 4.120 -0.008 0.000 0.283 133 V C 0.286 176.402 176.094 0.036 0.000 1.023 133 V CA -0.477 61.842 62.300 0.031 0.000 0.857 133 V CB 1.164 32.995 31.823 0.015 0.000 0.985 133 V HN 0.932 nan 8.190 nan 0.000 0.443 134 A N 3.504 126.374 122.820 0.083 0.000 2.606 134 A HA 0.812 5.128 4.320 -0.008 0.000 0.293 134 A C -0.313 177.381 177.584 0.183 0.000 1.082 134 A CA -0.567 51.525 52.037 0.091 0.000 0.685 134 A CB 1.760 20.791 19.000 0.051 0.000 1.284 134 A HN 0.610 nan 8.150 nan 0.000 0.408 135 S N -0.030 115.764 115.700 0.157 0.000 2.592 135 S HA 0.538 5.003 4.470 -0.008 0.000 0.271 135 S C -0.192 174.560 174.600 0.252 0.000 1.326 135 S CA -0.024 58.313 58.200 0.230 0.000 1.024 135 S CB 0.301 63.588 63.200 0.144 0.000 0.921 135 S HN 0.451 nan 8.310 nan 0.000 0.527 136 I N 2.475 123.231 120.570 0.310 0.000 2.390 136 I HA 0.288 4.453 4.170 -0.008 0.000 0.283 136 I C -0.919 175.381 176.117 0.306 0.000 1.016 136 I CA -0.547 60.887 61.300 0.223 0.000 1.151 136 I CB 1.289 39.276 38.000 -0.022 0.000 1.293 136 I HN 0.225 nan 8.210 nan 0.000 0.458 137 V N 5.740 125.819 119.914 0.276 0.000 2.427 137 V HA 0.750 4.865 4.120 -0.008 0.000 0.286 137 V C 0.649 176.868 176.094 0.209 0.000 1.034 137 V CA -0.122 62.306 62.300 0.213 0.000 0.893 137 V CB 1.214 33.109 31.823 0.120 0.000 0.982 137 V HN 0.910 nan 8.190 nan 0.000 0.452 138 G N 2.119 110.958 108.800 0.066 0.000 3.214 138 G HA2 0.358 4.314 3.960 -0.008 0.000 0.188 138 G HA3 0.358 4.314 3.960 -0.008 0.000 0.188 138 G C -0.942 173.810 174.900 -0.246 0.000 1.126 138 G CA -0.677 44.224 45.100 -0.331 0.000 0.796 138 G HN 0.438 nan 8.290 nan 0.000 0.631 139 Y N 1.772 121.783 120.300 -0.483 0.000 2.895 139 Y HA 0.093 4.638 4.550 -0.008 0.000 0.334 139 Y C 1.466 177.275 175.900 -0.152 0.000 1.261 139 Y CA 1.179 59.100 58.100 -0.297 0.000 1.560 139 Y CB 0.194 38.484 38.460 -0.283 0.000 1.253 139 Y HN 0.667 nan 8.280 nan 0.000 0.582 140 K N 3.226 123.248 120.400 -0.631 0.000 3.209 140 K HA -0.281 4.034 4.320 -0.008 0.000 0.289 140 K C -0.043 176.421 176.600 -0.227 0.000 1.191 140 K CA 0.895 56.883 56.287 -0.498 0.000 0.851 140 K CB -0.828 31.321 32.500 -0.585 0.000 1.242 140 K HN 0.833 nan 8.250 nan 0.000 0.480 141 E N -2.272 117.835 120.200 -0.155 0.000 2.722 141 E HA -0.241 4.104 4.350 -0.008 0.000 0.265 141 E C 0.055 176.637 176.600 -0.030 0.000 1.081 141 E CA 1.866 58.223 56.400 -0.073 0.000 0.781 141 E CB -1.746 27.918 29.700 -0.061 0.000 1.372 141 E HN 0.576 nan 8.360 nan 0.000 0.423 142 M N -0.788 118.797 119.600 -0.025 0.000 2.267 142 M HA 0.303 4.779 4.480 -0.008 0.000 0.303 142 M C 0.542 176.907 176.300 0.109 0.000 1.164 142 M CA -0.296 55.029 55.300 0.041 0.000 1.060 142 M CB 1.177 33.807 32.600 0.051 0.000 1.455 142 M HN 0.016 nan 8.290 nan 0.000 0.483 143 c N 1.711 120.401 118.600 0.150 0.000 2.382 143 c HA 0.542 5.107 4.570 -0.008 0.000 0.327 143 c C -0.182 174.071 174.090 0.271 0.000 1.250 143 c CA -0.920 55.535 56.329 0.210 0.000 1.707 143 c CB 0.997 43.608 42.510 0.168 0.000 2.272 143 c HN 0.674 nan 8.230 nan 0.000 0.506 144 L N 3.760 125.192 121.223 0.349 0.000 2.453 144 L HA 0.293 4.628 4.340 -0.008 0.000 0.272 144 L C 0.064 177.203 176.870 0.447 0.000 1.182 144 L CA 1.175 56.215 54.840 0.333 0.000 0.858 144 L CB 0.284 42.402 42.059 0.100 0.000 1.120 144 L HN 0.783 nan 8.230 nan 0.000 0.474 145 Q N 2.498 122.471 119.800 0.288 0.000 2.331 145 Q HA 0.517 4.852 4.340 -0.008 0.000 0.272 145 Q C -1.015 174.958 176.000 -0.045 0.000 1.062 145 Q CA -0.719 55.139 55.803 0.093 0.000 0.806 145 Q CB 1.781 30.483 28.738 -0.060 0.000 1.312 145 Q HN 0.836 nan 8.270 nan 0.000 0.431 146 S N 2.403 118.005 115.700 -0.163 0.000 2.632 146 S HA 0.450 4.915 4.470 -0.008 0.000 0.267 146 S C -0.011 174.368 174.600 -0.368 0.000 1.276 146 S CA -0.506 57.564 58.200 -0.217 0.000 0.998 146 S CB 0.807 63.865 63.200 -0.236 0.000 0.953 146 S HN 0.767 nan 8.310 nan 0.000 0.547 147 N N 0.327 118.809 118.700 -0.363 0.000 2.475 147 N HA 0.308 5.043 4.740 -0.008 0.000 0.272 147 N C 0.226 175.644 175.510 -0.153 0.000 1.482 147 N CA 0.266 53.118 53.050 -0.330 0.000 0.863 147 N CB 0.986 39.086 38.487 -0.644 0.000 1.400 147 N HN 1.133 nan 8.380 nan 0.000 0.489 148 G N 1.315 110.042 108.800 -0.122 0.000 2.619 148 G HA2 -0.186 3.769 3.960 -0.008 0.000 0.686 148 G HA3 -0.186 3.769 3.960 -0.008 0.000 0.686 148 G C -0.768 174.107 174.900 -0.041 0.000 1.256 148 G CA -0.867 44.194 45.100 -0.066 0.000 0.826 148 G HN 0.260 nan 8.290 nan 0.000 0.619 149 E N 0.314 120.499 120.200 -0.026 0.000 2.413 149 E HA 0.272 4.618 4.350 -0.008 0.000 0.263 149 E C 1.312 177.913 176.600 0.002 0.000 1.015 149 E CA 0.737 57.130 56.400 -0.010 0.000 0.916 149 E CB -0.036 29.658 29.700 -0.010 0.000 0.947 149 E HN 0.747 nan 8.360 nan 0.000 0.440 150 N N 0.758 119.464 118.700 0.010 0.000 2.936 150 N HA -0.247 4.489 4.740 -0.008 0.000 0.236 150 N C -0.621 174.910 175.510 0.036 0.000 0.930 150 N CA 0.908 53.970 53.050 0.021 0.000 0.966 150 N CB -0.789 37.710 38.487 0.019 0.000 1.090 150 N HN 0.440 nan 8.380 nan 0.000 0.592 151 N N 0.314 119.033 118.700 0.032 0.000 2.477 151 N HA 0.525 5.261 4.740 -0.008 0.000 0.284 151 N C 0.333 175.879 175.510 0.060 0.000 1.182 151 N CA 0.372 53.461 53.050 0.066 0.000 0.949 151 N CB 1.003 39.520 38.487 0.051 0.000 1.204 151 N HN 0.221 nan 8.380 nan 0.000 0.526 152 G N -0.256 108.647 108.800 0.171 0.000 2.544 152 G HA2 0.344 4.299 3.960 -0.008 0.000 0.242 152 G HA3 0.344 4.299 3.960 -0.008 0.000 0.242 152 G C 0.209 175.082 174.900 -0.045 0.000 1.247 152 G CA -0.325 44.889 45.100 0.190 0.000 0.840 152 G HN 0.427 nan 8.290 nan 0.000 0.578 153 V N -0.425 119.481 119.914 -0.014 0.000 2.904 153 V HA 0.919 5.034 4.120 -0.008 0.000 0.305 153 V C -0.317 175.838 176.094 0.102 0.000 1.067 153 V CA -0.891 61.336 62.300 -0.123 0.000 1.044 153 V CB 0.654 32.443 31.823 -0.057 0.000 1.050 153 V HN 1.081 nan 8.190 nan 0.000 0.475 154 W N 1.939 123.302 121.300 0.105 0.000 2.937 154 W HA 0.797 5.452 4.660 -0.008 0.000 0.360 154 W C -1.381 175.221 176.519 0.139 0.000 1.215 154 W CA -1.311 56.096 57.345 0.104 0.000 1.183 154 W CB 0.972 30.477 29.460 0.075 0.000 1.458 154 W HN 0.515 nan 8.180 nan 0.000 0.574 155 M N 2.558 122.444 119.600 0.477 0.000 2.277 155 M HA 0.458 4.933 4.480 -0.008 0.000 0.350 155 M C -0.272 176.221 176.300 0.322 0.000 1.180 155 M CA -0.505 54.995 55.300 0.334 0.000 1.103 155 M CB 0.754 33.514 32.600 0.267 0.000 1.577 155 M HN 0.510 nan 8.290 nan 0.000 0.459 156 E N 0.726 121.063 120.200 0.228 0.000 2.408 156 E HA 0.315 4.661 4.350 -0.008 0.000 0.275 156 E C -1.390 175.278 176.600 0.114 0.000 0.935 156 E CA -0.751 55.755 56.400 0.176 0.000 0.775 156 E CB 1.542 31.348 29.700 0.176 0.000 1.277 156 E HN 0.470 nan 8.360 nan 0.000 0.455 157 D N 0.792 121.239 120.400 0.079 0.000 2.493 157 D HA 0.002 4.637 4.640 -0.008 0.000 0.240 157 D C -0.046 176.286 176.300 0.053 0.000 1.142 157 D CA 0.358 54.388 54.000 0.051 0.000 0.872 157 D CB 0.331 41.151 40.800 0.033 0.000 1.173 157 D HN 0.270 nan 8.370 nan 0.000 0.467 158 c N 3.031 121.660 118.600 0.048 0.000 2.648 158 c HA 0.114 4.679 4.570 -0.008 0.000 0.419 158 c C 0.858 174.966 174.090 0.030 0.000 1.352 158 c CA -0.204 56.154 56.329 0.048 0.000 1.816 158 c CB -0.725 41.814 42.510 0.048 0.000 2.598 158 c HN 0.418 nan 8.230 nan 0.000 0.598 159 E N 1.094 121.309 120.200 0.024 0.000 2.260 159 E HA 0.371 4.716 4.350 -0.008 0.000 0.266 159 E C 0.209 176.811 176.600 0.003 0.000 0.887 159 E CA -0.410 55.997 56.400 0.011 0.000 0.777 159 E CB 1.609 31.313 29.700 0.007 0.000 1.205 159 E HN 0.724 nan 8.360 nan 0.000 0.414 160 A N 2.201 125.022 122.820 0.001 0.000 2.024 160 A HA -0.174 4.142 4.320 -0.008 0.000 0.220 160 A C 1.977 179.552 177.584 -0.015 0.000 1.164 160 A CA 2.143 54.177 52.037 -0.004 0.000 0.643 160 A CB -0.611 18.388 19.000 -0.002 0.000 0.806 160 A HN 0.637 nan 8.150 nan 0.000 0.451 161 T N -3.234 111.310 114.554 -0.016 0.000 3.107 161 T HA 0.213 4.558 4.350 -0.008 0.000 0.249 161 T C 0.757 175.436 174.700 -0.035 0.000 1.096 161 T CA 0.606 62.692 62.100 -0.024 0.000 1.012 161 T CB -0.283 68.575 68.868 -0.017 0.000 0.977 161 T HN 0.258 nan 8.240 nan 0.000 0.527 162 S N 1.267 116.944 115.700 -0.039 0.000 2.416 162 S HA 0.380 4.845 4.470 -0.008 0.000 0.287 162 S C 1.134 175.674 174.600 -0.100 0.000 1.139 162 S CA -0.810 57.355 58.200 -0.060 0.000 1.058 162 S CB -0.200 62.971 63.200 -0.048 0.000 0.967 162 S HN 0.458 nan 8.310 nan 0.000 0.495 163 L N 4.417 125.572 121.223 -0.113 0.000 2.201 163 L HA -0.078 4.257 4.340 -0.008 0.000 0.212 163 L C 2.352 179.073 176.870 -0.250 0.000 1.105 163 L CA 1.076 55.823 54.840 -0.154 0.000 0.775 163 L CB -0.331 41.652 42.059 -0.127 0.000 0.913 163 L HN 0.704 nan 8.230 nan 0.000 0.440 164 Q N -0.283 119.368 119.800 -0.249 0.000 2.482 164 Q HA -0.106 4.229 4.340 -0.008 0.000 0.209 164 Q C 1.396 177.109 176.000 -0.479 0.000 0.961 164 Q CA 0.431 56.014 55.803 -0.367 0.000 0.945 164 Q CB 0.191 28.767 28.738 -0.271 0.000 1.012 164 Q HN 0.583 nan 8.270 nan 0.000 0.515 165 Q N 0.003 119.598 119.800 -0.341 0.000 2.319 165 Q HA 0.063 4.398 4.340 -0.008 0.000 0.202 165 Q C -0.308 175.454 176.000 -0.397 0.000 0.896 165 Q CA 0.112 55.761 55.803 -0.256 0.000 0.942 165 Q CB 0.636 29.349 28.738 -0.041 0.000 1.083 165 Q HN 0.335 nan 8.270 nan 0.000 0.510 166 Q N 0.076 119.537 119.800 -0.565 0.000 2.314 166 Q HA 0.264 4.599 4.340 -0.008 0.000 0.259 166 Q C -1.385 174.272 176.000 -0.572 0.000 0.951 166 Q CA -0.236 55.333 55.803 -0.390 0.000 0.909 166 Q CB 0.975 29.589 28.738 -0.207 0.000 1.236 166 Q HN 0.129 nan 8.270 nan 0.000 0.444 167 W N 1.005 122.301 121.300 -0.006 0.000 2.632 167 W HA 0.601 5.256 4.660 -0.008 0.000 0.328 167 W C -0.420 176.118 176.519 0.033 0.000 1.044 167 W CA -0.854 56.494 57.345 0.006 0.000 1.225 167 W CB 1.502 30.960 29.460 -0.002 0.000 1.396 167 W HN 0.575 nan 8.180 nan 0.000 0.499 168 A N 4.379 127.389 122.820 0.318 0.000 2.269 168 A HA 0.626 4.941 4.320 -0.008 0.000 0.302 168 A C -0.738 177.050 177.584 0.340 0.000 1.266 168 A CA -0.602 51.603 52.037 0.280 0.000 0.894 168 A CB 0.055 19.273 19.000 0.365 0.000 1.147 168 A HN 0.738 nan 8.150 nan 0.000 0.537 169 L N 3.877 125.221 121.223 0.201 0.000 2.302 169 L HA 0.252 4.588 4.340 -0.008 0.000 0.285 169 L C -0.696 176.266 176.870 0.154 0.000 1.090 169 L CA -0.395 54.552 54.840 0.180 0.000 0.866 169 L CB -0.391 41.693 42.059 0.041 0.000 1.244 169 L HN 0.645 nan 8.230 nan 0.000 0.435 170 Y N 0.876 121.225 120.300 0.081 0.000 2.300 170 Y HA 0.168 4.713 4.550 -0.008 0.000 0.328 170 Y C 1.557 177.487 175.900 0.050 0.000 1.270 170 Y CA 0.465 58.599 58.100 0.055 0.000 1.352 170 Y CB 1.437 39.923 38.460 0.044 0.000 1.286 170 Y HN 0.554 nan 8.280 nan 0.000 0.536 171 G N 0.408 109.274 108.800 0.110 0.000 2.471 171 G HA2 -0.220 3.735 3.960 -0.008 0.000 0.219 171 G HA3 -0.220 3.735 3.960 -0.008 0.000 0.219 171 G C 0.776 175.708 174.900 0.053 0.000 1.125 171 G CA 0.855 46.006 45.100 0.085 0.000 0.775 171 G HN 0.752 nan 8.290 nan 0.000 0.548 172 D N -0.402 120.012 120.400 0.024 0.000 2.324 172 D HA 0.010 4.645 4.640 -0.008 0.000 0.235 172 D C 1.088 177.373 176.300 -0.025 0.000 1.095 172 D CA -0.341 53.584 54.000 -0.126 0.000 0.871 172 D CB -0.033 40.657 40.800 -0.184 0.000 0.906 172 D HN 0.103 nan 8.370 nan 0.000 0.522 173 R N -0.897 119.661 120.500 0.097 0.000 3.908 173 R HA -0.121 4.214 4.340 -0.008 0.000 0.381 173 R C -0.016 176.411 176.300 0.212 0.000 1.135 173 R CA 1.094 57.297 56.100 0.171 0.000 0.990 173 R CB -3.502 26.881 30.300 0.139 0.000 1.557 173 R HN 0.586 nan 8.270 nan 0.000 0.535 174 T N -1.651 113.019 114.554 0.194 0.000 2.922 174 T HA 0.762 5.107 4.350 -0.008 0.000 0.285 174 T C 0.761 175.614 174.700 0.254 0.000 1.005 174 T CA -0.800 61.429 62.100 0.215 0.000 1.061 174 T CB 1.925 70.841 68.868 0.081 0.000 1.007 174 T HN 0.199 nan 8.240 nan 0.000 0.502 175 I N 2.320 123.019 120.570 0.215 0.000 2.382 175 I HA 0.421 4.586 4.170 -0.008 0.000 0.285 175 I C 0.486 176.709 176.117 0.177 0.000 1.007 175 I CA -0.849 60.530 61.300 0.132 0.000 1.142 175 I CB 1.167 39.066 38.000 -0.168 0.000 1.289 175 I HN 0.498 nan 8.210 nan 0.000 0.453 176 R N 4.493 125.161 120.500 0.279 0.000 2.732 176 R HA 0.594 4.929 4.340 -0.008 0.000 0.278 176 R C -0.853 175.630 176.300 0.305 0.000 0.976 176 R CA -1.119 55.112 56.100 0.217 0.000 0.963 176 R CB 2.504 32.799 30.300 -0.009 0.000 1.150 176 R HN 0.250 nan 8.270 nan 0.000 0.478 177 V N 3.012 123.011 119.914 0.141 0.000 2.450 177 V HA -0.101 4.014 4.120 -0.008 0.000 0.281 177 V C 1.550 177.601 176.094 -0.072 0.000 1.019 177 V CA 0.365 62.613 62.300 -0.087 0.000 1.062 177 V CB 0.327 32.082 31.823 -0.113 0.000 0.979 177 V HN 0.765 nan 8.190 nan 0.000 0.477 178 N N 4.014 122.636 118.700 -0.131 0.000 2.166 178 N HA -0.150 4.586 4.740 -0.008 0.000 0.186 178 N C 1.826 177.311 175.510 -0.042 0.000 1.019 178 N CA 1.961 54.988 53.050 -0.039 0.000 0.856 178 N CB 0.088 38.536 38.487 -0.065 0.000 0.993 178 N HN 0.649 nan 8.380 nan 0.000 0.426 179 S N -1.750 113.893 115.700 -0.095 0.000 2.428 179 S HA 0.013 4.478 4.470 -0.008 0.000 0.230 179 S C 0.209 174.779 174.600 -0.051 0.000 1.014 179 S CA 1.005 59.161 58.200 -0.073 0.000 0.957 179 S CB 0.145 63.286 63.200 -0.099 0.000 0.784 179 S HN 0.348 nan 8.310 nan 0.000 0.499 180 T N 1.668 116.189 114.554 -0.054 0.000 3.305 180 T HA 0.315 4.660 4.350 -0.008 0.000 0.348 180 T C 0.408 175.085 174.700 -0.038 0.000 1.394 180 T CA -0.474 61.599 62.100 -0.044 0.000 1.549 180 T CB 0.757 69.592 68.868 -0.056 0.000 0.962 180 T HN 0.094 nan 8.240 nan 0.000 0.609 181 R N 0.752 121.239 120.500 -0.022 0.000 2.339 181 R HA 0.082 4.417 4.340 -0.008 0.000 0.199 181 R C 2.278 178.501 176.300 -0.128 0.000 1.018 181 R CA 0.381 56.454 56.100 -0.046 0.000 1.036 181 R CB 0.005 30.339 30.300 0.056 0.000 0.899 181 R HN 0.545 nan 8.270 nan 0.000 0.473 182 G N 0.320 109.071 108.800 -0.080 0.000 2.679 182 G HA2 -0.009 3.946 3.960 -0.008 0.000 0.212 182 G HA3 -0.009 3.946 3.960 -0.008 0.000 0.212 182 G C 0.393 175.251 174.900 -0.070 0.000 1.137 182 G CA 0.154 45.206 45.100 -0.080 0.000 0.787 182 G HN 0.075 nan 8.290 nan 0.000 0.534 183 L N 0.064 121.252 121.223 -0.058 0.000 2.329 183 L HA 0.522 4.858 4.340 -0.008 0.000 0.279 183 L C -0.717 176.154 176.870 0.001 0.000 1.014 183 L CA -0.932 53.894 54.840 -0.024 0.000 0.814 183 L CB 2.294 44.344 42.059 -0.014 0.000 1.257 183 L HN -0.135 nan 8.230 nan 0.000 0.424 184 c N 1.837 120.453 118.600 0.027 0.000 2.563 184 c HA 0.454 5.020 4.570 -0.008 0.000 0.314 184 c C 0.278 174.425 174.090 0.094 0.000 1.199 184 c CA -0.749 55.617 56.329 0.062 0.000 1.564 184 c CB 2.124 44.661 42.510 0.045 0.000 2.173 184 c HN 0.485 nan 8.230 nan 0.000 0.485 185 V N 3.933 123.901 119.914 0.090 0.000 2.540 185 V HA 0.286 4.401 4.120 -0.008 0.000 0.297 185 V C 0.443 176.684 176.094 0.244 0.000 1.024 185 V CA 0.983 63.291 62.300 0.012 0.000 1.105 185 V CB 0.547 32.148 31.823 -0.369 0.000 0.938 185 V HN 1.033 nan 8.190 nan 0.000 0.482 186 T N 3.352 118.022 114.554 0.194 0.000 2.921 186 T HA 0.274 4.619 4.350 -0.008 0.000 0.297 186 T C -0.140 174.673 174.700 0.187 0.000 1.013 186 T CA -0.398 61.827 62.100 0.208 0.000 0.990 186 T CB 1.624 70.543 68.868 0.086 0.000 1.023 186 T HN 0.732 nan 8.240 nan 0.000 0.447 187 T N 2.193 116.861 114.554 0.190 0.000 2.869 187 T HA 0.227 4.572 4.350 -0.008 0.000 0.295 187 T C 0.575 175.228 174.700 -0.077 0.000 0.987 187 T CA -0.458 61.691 62.100 0.081 0.000 1.109 187 T CB 0.116 69.033 68.868 0.082 0.000 0.932 187 T HN 0.485 nan 8.240 nan 0.000 0.518 188 N N 3.125 121.789 118.700 -0.059 0.000 3.331 188 N HA 0.432 5.167 4.740 -0.008 0.000 0.303 188 N C 0.143 175.562 175.510 -0.152 0.000 1.326 188 N CA 0.715 53.711 53.050 -0.091 0.000 1.207 188 N CB -0.707 37.762 38.487 -0.029 0.000 1.477 188 N HN 1.062 nan 8.380 nan 0.000 0.541 189 G N 0.391 108.995 108.800 -0.327 0.000 2.381 189 G HA2 -0.118 3.838 3.960 -0.008 0.000 0.672 189 G HA3 -0.118 3.838 3.960 -0.008 0.000 0.672 189 G C -0.690 173.907 174.900 -0.506 0.000 1.324 189 G CA -0.816 44.034 45.100 -0.416 0.000 0.975 189 G HN 0.240 nan 8.290 nan 0.000 0.593 190 Y N 0.596 120.887 120.300 -0.015 0.000 2.612 190 Y HA 0.336 4.881 4.550 -0.008 0.000 0.250 190 Y C 1.156 177.040 175.900 -0.026 0.000 1.175 190 Y CA -0.670 57.410 58.100 -0.033 0.000 1.205 190 Y CB 0.610 39.041 38.460 -0.048 0.000 1.201 190 Y HN 0.354 nan 8.280 nan 0.000 0.532 191 N N 0.158 118.902 118.700 0.073 0.000 2.489 191 N HA 0.179 4.915 4.740 -0.008 0.000 0.284 191 N C -0.225 175.310 175.510 0.042 0.000 1.158 191 N CA -0.361 52.718 53.050 0.048 0.000 0.965 191 N CB 1.318 39.827 38.487 0.037 0.000 1.195 191 N HN -0.091 nan 8.380 nan 0.000 0.506 192 S N 1.007 116.717 115.700 0.018 0.000 2.593 192 S HA -0.046 4.419 4.470 -0.008 0.000 0.300 192 S C 0.709 175.384 174.600 0.124 0.000 1.267 192 S CA 0.366 58.589 58.200 0.038 0.000 1.065 192 S CB 0.073 63.237 63.200 -0.061 0.000 0.807 192 S HN 0.569 nan 8.310 nan 0.000 0.499 193 K N -0.506 120.024 120.400 0.217 0.000 3.553 193 K HA -0.155 4.160 4.320 -0.008 0.000 0.303 193 K C -0.829 175.833 176.600 0.103 0.000 1.327 193 K CA 0.862 57.255 56.287 0.177 0.000 0.983 193 K CB -1.194 31.399 32.500 0.154 0.000 1.275 193 K HN 0.569 nan 8.250 nan 0.000 0.453 194 D N 1.133 121.583 120.400 0.083 0.000 2.443 194 D HA 0.132 4.767 4.640 -0.008 0.000 0.239 194 D C 0.131 176.468 176.300 0.062 0.000 1.136 194 D CA -0.040 53.988 54.000 0.048 0.000 0.879 194 D CB 0.618 41.422 40.800 0.007 0.000 1.195 194 D HN 0.010 nan 8.370 nan 0.000 0.443 195 L N 2.520 123.772 121.223 0.049 0.000 2.395 195 L HA 0.318 4.653 4.340 -0.008 0.000 0.269 195 L C -0.297 176.609 176.870 0.061 0.000 1.133 195 L CA -0.140 54.736 54.840 0.061 0.000 0.812 195 L CB 0.711 42.806 42.059 0.060 0.000 1.125 195 L HN 0.295 nan 8.230 nan 0.000 0.452 196 I N 5.859 126.467 120.570 0.063 0.000 2.331 196 I HA 0.376 4.542 4.170 -0.008 0.000 0.292 196 I C 0.105 176.242 176.117 0.034 0.000 0.998 196 I CA -0.382 60.944 61.300 0.044 0.000 1.267 196 I CB 0.909 38.889 38.000 -0.033 0.000 1.386 196 I HN 0.597 nan 8.210 nan 0.000 0.476 197 I N 3.670 124.261 120.570 0.035 0.000 3.457 197 I HA 0.594 4.759 4.170 -0.008 0.000 0.307 197 I C -1.206 174.928 176.117 0.027 0.000 1.138 197 I CA -1.087 60.234 61.300 0.034 0.000 0.974 197 I CB 2.208 40.234 38.000 0.043 0.000 1.324 197 I HN 0.164 nan 8.210 nan 0.000 0.485 198 I N 3.121 123.706 120.570 0.026 0.000 2.339 198 I HA 0.560 4.726 4.170 -0.008 0.000 0.290 198 I C -0.437 175.695 176.117 0.025 0.000 0.994 198 I CA -0.394 60.926 61.300 0.034 0.000 1.191 198 I CB 1.179 39.196 38.000 0.027 0.000 1.343 198 I HN 0.507 nan 8.210 nan 0.000 0.458 199 L N 4.502 125.741 121.223 0.027 0.000 2.376 199 L HA 0.445 4.780 4.340 -0.008 0.000 0.258 199 L C 0.240 177.114 176.870 0.008 0.000 1.013 199 L CA -1.089 53.760 54.840 0.015 0.000 0.822 199 L CB 2.633 44.701 42.059 0.015 0.000 1.388 199 L HN 0.485 nan 8.230 nan 0.000 0.413 200 K N 0.986 121.385 120.400 -0.002 0.000 2.511 200 K HA 0.029 4.344 4.320 -0.008 0.000 0.280 200 K C -0.768 175.824 176.600 -0.014 0.000 1.008 200 K CA -0.334 55.946 56.287 -0.012 0.000 1.050 200 K CB 0.319 32.811 32.500 -0.012 0.000 0.889 200 K HN 0.554 nan 8.250 nan 0.000 0.484 201 c N 4.918 123.500 118.600 -0.029 0.000 2.638 201 c HA 0.038 4.603 4.570 -0.008 0.000 0.410 201 c C 0.890 174.960 174.090 -0.033 0.000 1.404 201 c CA -0.142 56.163 56.329 -0.038 0.000 1.651 201 c CB -0.718 41.744 42.510 -0.080 0.000 2.495 201 c HN 0.846 nan 8.230 nan 0.000 0.606 202 Q N 0.912 120.698 119.800 -0.023 0.000 2.086 202 Q HA 0.249 4.584 4.340 -0.008 0.000 0.220 202 Q C 1.370 177.359 176.000 -0.018 0.000 0.792 202 Q CA 0.435 56.227 55.803 -0.017 0.000 1.062 202 Q CB 0.864 29.598 28.738 -0.006 0.000 1.198 202 Q HN 1.107 nan 8.270 nan 0.000 0.466 203 G N 1.222 110.003 108.800 -0.031 0.000 2.153 203 G HA2 -0.287 3.668 3.960 -0.008 0.000 0.252 203 G HA3 -0.287 3.668 3.960 -0.008 0.000 0.252 203 G C 0.050 174.933 174.900 -0.028 0.000 0.994 203 G CA 0.147 45.223 45.100 -0.040 0.000 0.698 203 G HN 0.272 nan 8.290 nan 0.000 0.521 204 L N -0.545 120.670 121.223 -0.013 0.000 2.439 204 L HA 0.320 4.655 4.340 -0.008 0.000 0.261 204 L C -0.599 176.274 176.870 0.005 0.000 1.153 204 L CA -2.096 52.751 54.840 0.011 0.000 0.808 204 L CB 0.863 42.940 42.059 0.030 0.000 1.126 204 L HN -0.151 nan 8.230 nan 0.000 0.460 205 P HA -0.147 nan 4.420 nan 0.000 0.219 205 P C 1.317 178.639 177.300 0.038 0.000 1.146 205 P CA 1.035 64.150 63.100 0.024 0.000 0.808 205 P CB 0.110 31.805 31.700 -0.007 0.000 0.779 206 S N -1.500 114.275 115.700 0.125 0.000 2.555 206 S HA -0.091 4.374 4.470 -0.008 0.000 0.230 206 S C 1.514 176.038 174.600 -0.127 0.000 0.978 206 S CA 0.675 58.864 58.200 -0.019 0.000 0.934 206 S CB -0.824 62.315 63.200 -0.101 0.000 0.766 206 S HN 0.275 nan 8.310 nan 0.000 0.533 207 Q N -0.015 119.714 119.800 -0.119 0.000 2.171 207 Q HA 0.320 4.655 4.340 -0.008 0.000 0.218 207 Q C 0.220 176.120 176.000 -0.167 0.000 0.822 207 Q CA -0.268 55.515 55.803 -0.033 0.000 0.987 207 Q CB 0.662 29.416 28.738 0.027 0.000 1.144 207 Q HN 0.451 nan 8.270 nan 0.000 0.494 208 R N 0.225 120.466 120.500 -0.433 0.000 2.407 208 R HA 0.391 4.726 4.340 -0.008 0.000 0.303 208 R C -1.722 174.126 176.300 -0.753 0.000 0.981 208 R CA -0.079 55.802 56.100 -0.366 0.000 0.905 208 R CB 0.726 30.914 30.300 -0.187 0.000 1.099 208 R HN -0.060 nan 8.270 nan 0.000 0.459 209 W N 4.200 125.507 121.300 0.012 0.000 3.031 209 W HA 0.443 5.098 4.660 -0.008 0.000 0.337 209 W C -1.363 175.213 176.519 0.095 0.000 1.187 209 W CA -0.739 56.583 57.345 -0.038 0.000 1.166 209 W CB 1.546 30.891 29.460 -0.192 0.000 1.437 209 W HN 0.340 nan 8.180 nan 0.000 0.551 210 F N 2.488 122.497 119.950 0.098 0.000 2.557 210 F HA 0.590 5.112 4.527 -0.008 0.000 0.316 210 F C -1.660 174.153 175.800 0.022 0.000 1.141 210 F CA -2.425 55.637 58.000 0.103 0.000 0.922 210 F CB 0.641 39.682 39.000 0.067 0.000 1.194 210 F HN 0.146 nan 8.300 nan 0.000 0.443 211 F N 6.432 126.162 119.950 -0.365 0.000 2.375 211 F HA 0.266 4.789 4.527 -0.008 0.000 0.362 211 F C 0.555 175.843 175.800 -0.854 0.000 1.129 211 F CA -0.609 57.128 58.000 -0.438 0.000 1.154 211 F CB 0.150 39.044 39.000 -0.176 0.000 1.205 211 F HN 0.535 nan 8.300 nan 0.000 0.513 212 N N 0.174 118.444 118.700 -0.716 0.000 2.413 212 N HA 0.093 4.829 4.740 -0.008 0.000 0.266 212 N C 0.946 176.354 175.510 -0.169 0.000 1.238 212 N CA -0.155 52.514 53.050 -0.635 0.000 0.972 212 N CB 0.626 38.883 38.487 -0.384 0.000 1.210 212 N HN 0.357 nan 8.380 nan 0.000 0.547 213 S N -1.551 114.120 115.700 -0.049 0.000 2.481 213 S HA -0.074 4.391 4.470 -0.008 0.000 0.231 213 S C 0.409 175.022 174.600 0.021 0.000 0.996 213 S CA 0.579 58.787 58.200 0.014 0.000 0.942 213 S CB -0.292 62.938 63.200 0.049 0.000 0.768 213 S HN 0.581 nan 8.310 nan 0.000 0.520 214 D N 1.413 121.823 120.400 0.017 0.000 2.336 214 D HA 0.239 4.874 4.640 -0.008 0.000 0.229 214 D C 1.455 177.779 176.300 0.040 0.000 1.061 214 D CA 0.757 54.775 54.000 0.029 0.000 0.875 214 D CB -0.056 40.764 40.800 0.033 0.000 0.904 214 D HN 0.611 nan 8.370 nan 0.000 0.525 215 G N 0.483 109.313 108.800 0.051 0.000 2.162 215 G HA2 -0.236 3.720 3.960 -0.008 0.000 0.260 215 G HA3 -0.236 3.720 3.960 -0.008 0.000 0.260 215 G C 0.538 175.534 174.900 0.160 0.000 0.976 215 G CA 0.294 45.455 45.100 0.101 0.000 0.655 215 G HN 0.611 nan 8.290 nan 0.000 0.533 216 A N -0.408 122.469 122.820 0.096 0.000 2.302 216 A HA 0.805 5.120 4.320 -0.008 0.000 0.285 216 A C 0.246 177.803 177.584 -0.044 0.000 1.105 216 A CA -0.376 51.733 52.037 0.120 0.000 0.816 216 A CB 0.627 19.669 19.000 0.070 0.000 1.067 216 A HN 0.769 nan 8.150 nan 0.000 0.489 217 I N 2.218 122.711 120.570 -0.129 0.000 2.359 217 I HA 0.281 4.446 4.170 -0.008 0.000 0.284 217 I C -0.775 175.290 176.117 -0.086 0.000 1.018 217 I CA -0.506 60.536 61.300 -0.430 0.000 1.173 217 I CB 1.362 38.798 38.000 -0.940 0.000 1.326 217 I HN 0.249 nan 8.210 nan 0.000 0.462 218 V N 5.765 125.688 119.914 0.014 0.000 2.472 218 V HA 0.249 4.364 4.120 -0.008 0.000 0.290 218 V C 0.326 176.509 176.094 0.149 0.000 1.037 218 V CA -0.755 61.622 62.300 0.129 0.000 0.908 218 V CB 1.768 33.674 31.823 0.138 0.000 0.985 218 V HN 0.734 nan 8.190 nan 0.000 0.454 219 N N 5.182 123.866 118.700 -0.028 0.000 2.462 219 N HA 0.240 4.976 4.740 -0.008 0.000 0.242 219 N C -2.052 173.297 175.510 -0.268 0.000 1.010 219 N CA -1.567 51.228 53.050 -0.424 0.000 0.939 219 N CB 2.296 40.439 38.487 -0.573 0.000 1.127 219 N HN 0.286 nan 8.380 nan 0.000 0.509 220 P HA -0.130 nan 4.420 nan 0.000 0.217 220 P C 1.174 178.110 177.300 -0.606 0.000 1.150 220 P CA 1.171 64.037 63.100 -0.391 0.000 0.832 220 P CB 0.335 31.832 31.700 -0.338 0.000 0.787 221 K N 0.625 120.760 120.400 -0.441 0.000 2.009 221 K HA -0.137 4.178 4.320 -0.008 0.000 0.210 221 K C 2.089 178.498 176.600 -0.319 0.000 1.049 221 K CA 2.486 58.538 56.287 -0.392 0.000 0.929 221 K CB -1.195 31.084 32.500 -0.368 0.000 0.714 221 K HN 0.142 nan 8.250 nan 0.000 0.440 222 S N -0.440 115.144 115.700 -0.194 0.000 2.436 222 S HA -0.025 4.440 4.470 -0.008 0.000 0.228 222 S C 0.755 175.291 174.600 -0.107 0.000 1.014 222 S CA 0.759 58.907 58.200 -0.086 0.000 0.950 222 S CB -0.275 62.958 63.200 0.055 0.000 0.784 222 S HN 0.460 nan 8.310 nan 0.000 0.504 223 R N -0.909 119.504 120.500 -0.145 0.000 3.653 223 R HA -0.099 4.236 4.340 -0.008 0.000 0.485 223 R C -0.441 175.832 176.300 -0.045 0.000 0.840 223 R CA 1.136 57.171 56.100 -0.109 0.000 1.409 223 R CB -2.260 27.980 30.300 -0.099 0.000 2.089 223 R HN 0.410 nan 8.270 nan 0.000 0.482 224 L N 1.382 122.591 121.223 -0.022 0.000 2.439 224 L HA 0.638 4.973 4.340 -0.008 0.000 0.259 224 L C 0.932 177.858 176.870 0.094 0.000 1.129 224 L CA -0.880 53.977 54.840 0.027 0.000 0.803 224 L CB 1.089 43.167 42.059 0.032 0.000 1.161 224 L HN -0.020 nan 8.230 nan 0.000 0.462 225 V N -1.292 118.706 119.914 0.140 0.000 3.001 225 V HA 0.491 4.606 4.120 -0.008 0.000 0.314 225 V C -0.031 176.182 176.094 0.197 0.000 1.099 225 V CA -1.101 61.302 62.300 0.172 0.000 0.989 225 V CB 2.014 33.923 31.823 0.145 0.000 1.040 225 V HN 0.685 nan 8.190 nan 0.000 0.434 226 M N 3.208 122.877 119.600 0.115 0.000 2.248 226 M HA 0.302 4.777 4.480 -0.008 0.000 0.345 226 M C -0.475 176.021 176.300 0.327 0.000 1.243 226 M CA 0.815 56.142 55.300 0.045 0.000 1.090 226 M CB 0.069 32.381 32.600 -0.480 0.000 1.683 226 M HN 0.939 nan 8.290 nan 0.000 0.450 227 D N 2.686 123.250 120.400 0.273 0.000 2.966 227 D HA 0.251 4.886 4.640 -0.008 0.000 0.222 227 D C -1.573 174.804 176.300 0.129 0.000 1.292 227 D CA -0.429 53.689 54.000 0.197 0.000 0.907 227 D CB 2.025 42.901 40.800 0.126 0.000 1.621 227 D HN 0.278 nan 8.370 nan 0.000 0.557 228 V N 4.893 124.833 119.914 0.043 0.000 2.397 228 V HA 0.196 4.311 4.120 -0.008 0.000 0.262 228 V C 1.225 177.238 176.094 -0.135 0.000 1.047 228 V CA -0.332 61.960 62.300 -0.014 0.000 1.003 228 V CB 0.343 32.117 31.823 -0.082 0.000 1.037 228 V HN 0.433 nan 8.190 nan 0.000 0.480 229 R N 4.961 125.413 120.500 -0.079 0.000 2.486 229 R HA 0.193 4.528 4.340 -0.008 0.000 0.303 229 R C 1.140 177.339 176.300 -0.168 0.000 0.958 229 R CA 0.836 56.856 56.100 -0.132 0.000 1.077 229 R CB -0.068 30.190 30.300 -0.070 0.000 0.921 229 R HN 1.171 nan 8.270 nan 0.000 0.406 230 A N 3.182 125.862 122.820 -0.233 0.000 2.816 230 A HA -0.249 4.067 4.320 -0.008 0.000 0.270 230 A C 0.718 178.177 177.584 -0.208 0.000 1.413 230 A CA 1.191 53.106 52.037 -0.204 0.000 0.866 230 A CB -1.912 17.008 19.000 -0.133 0.000 1.032 230 A HN 1.114 nan 8.150 nan 0.000 0.642 231 S N -1.492 114.012 115.700 -0.326 0.000 3.521 231 S HA -0.232 4.233 4.470 -0.008 0.000 0.362 231 S C -0.015 174.502 174.600 -0.137 0.000 1.044 231 S CA 1.201 59.106 58.200 -0.491 0.000 1.091 231 S CB -1.245 61.675 63.200 -0.466 0.000 0.908 231 S HN 1.490 nan 8.310 nan 0.000 0.473 232 N N 0.859 119.512 118.700 -0.079 0.000 2.626 232 N HA 0.368 5.104 4.740 -0.008 0.000 0.249 232 N C 0.829 176.359 175.510 0.035 0.000 1.021 232 N CA -0.008 53.047 53.050 0.008 0.000 0.886 232 N CB 1.306 39.775 38.487 -0.029 0.000 1.149 232 N HN 0.166 nan 8.380 nan 0.000 0.517 233 V N 1.223 121.200 119.914 0.105 0.000 2.594 233 V HA -0.096 4.019 4.120 -0.008 0.000 0.253 233 V C 1.627 177.737 176.094 0.027 0.000 1.069 233 V CA 1.594 63.956 62.300 0.104 0.000 1.082 233 V CB -0.674 31.230 31.823 0.136 0.000 0.680 233 V HN 0.429 nan 8.190 nan 0.000 0.469 234 S N 0.838 116.537 115.700 -0.002 0.000 2.442 234 S HA 0.087 4.552 4.470 -0.008 0.000 0.236 234 S C 1.757 176.299 174.600 -0.096 0.000 1.007 234 S CA 1.618 59.787 58.200 -0.051 0.000 0.965 234 S CB -0.514 62.664 63.200 -0.037 0.000 0.773 234 S HN 0.636 nan 8.310 nan 0.000 0.504 235 L N 0.703 121.881 121.223 -0.075 0.000 2.275 235 L HA 0.065 4.400 4.340 -0.008 0.000 0.215 235 L C 0.752 177.530 176.870 -0.152 0.000 1.119 235 L CA 0.492 55.276 54.840 -0.094 0.000 0.790 235 L CB -0.379 41.645 42.059 -0.058 0.000 0.919 235 L HN 0.231 nan 8.230 nan 0.000 0.443 236 R N 0.907 121.310 120.500 -0.161 0.000 3.333 236 R HA -0.167 4.168 4.340 -0.008 0.000 0.256 236 R C -0.623 175.667 176.300 -0.018 0.000 1.010 236 R CA 0.522 56.463 56.100 -0.264 0.000 0.680 236 R CB -1.944 27.769 30.300 -0.978 0.000 1.102 236 R HN 0.500 nan 8.270 nan 0.000 0.440 237 E N 0.715 120.961 120.200 0.077 0.000 2.263 237 E HA 0.368 4.713 4.350 -0.008 0.000 0.268 237 E C -0.349 176.325 176.600 0.123 0.000 0.884 237 E CA -0.878 55.591 56.400 0.114 0.000 0.766 237 E CB 1.708 31.434 29.700 0.043 0.000 1.196 237 E HN 0.017 nan 8.360 nan 0.000 0.416 238 I N 4.754 125.411 120.570 0.146 0.000 2.404 238 I HA 0.469 4.634 4.170 -0.008 0.000 0.293 238 I C 0.347 176.512 176.117 0.079 0.000 0.992 238 I CA -0.712 60.656 61.300 0.113 0.000 1.149 238 I CB 0.743 38.797 38.000 0.092 0.000 1.315 238 I HN 0.546 nan 8.210 nan 0.000 0.446 239 I N 4.443 125.062 120.570 0.082 0.000 3.067 239 I HA 0.668 4.833 4.170 -0.008 0.000 0.312 239 I C -0.178 176.024 176.117 0.141 0.000 1.073 239 I CA -1.160 60.201 61.300 0.102 0.000 1.016 239 I CB 2.308 40.368 38.000 0.101 0.000 1.227 239 I HN 0.478 nan 8.210 nan 0.000 0.456 240 I N 0.280 120.954 120.570 0.173 0.000 2.440 240 I HA 0.675 4.840 4.170 -0.008 0.000 0.294 240 I C -1.301 174.987 176.117 0.285 0.000 0.995 240 I CA -0.201 61.225 61.300 0.211 0.000 1.306 240 I CB 1.473 39.585 38.000 0.186 0.000 1.407 240 I HN 0.641 nan 8.210 nan 0.000 0.501 241 F N 5.386 125.374 119.950 0.064 0.000 2.693 241 F HA 0.588 5.110 4.527 -0.008 0.000 0.309 241 F C -2.731 173.093 175.800 0.040 0.000 1.129 241 F CA -2.197 55.829 58.000 0.043 0.000 0.948 241 F CB 2.172 41.192 39.000 0.033 0.000 1.315 241 F HN 0.320 nan 8.300 nan 0.000 0.447 242 P HA 0.183 nan 4.420 nan 0.000 0.266 242 P C -1.178 176.136 177.300 0.023 0.000 1.195 242 P CA 0.039 63.010 63.100 -0.215 0.000 0.768 242 P CB 0.438 31.909 31.700 -0.382 0.000 0.838 243 A N 2.866 125.711 122.820 0.042 0.000 2.524 243 A HA 0.272 4.587 4.320 -0.008 0.000 0.250 243 A C 1.252 178.884 177.584 0.080 0.000 1.078 243 A CA 0.762 52.849 52.037 0.083 0.000 0.761 243 A CB -0.616 18.420 19.000 0.060 0.000 1.012 243 A HN 0.664 nan 8.150 nan 0.000 0.500 244 T N -0.842 113.773 114.554 0.102 0.000 2.975 244 T HA 0.432 4.778 4.350 -0.008 0.000 0.257 244 T C 1.379 176.109 174.700 0.050 0.000 1.003 244 T CA 1.001 63.151 62.100 0.083 0.000 0.932 244 T CB 0.111 69.044 68.868 0.108 0.000 1.087 244 T HN 2.327 nan 8.240 nan 0.000 0.512 245 G N 2.031 110.858 108.800 0.045 0.000 2.184 245 G HA2 -0.262 3.693 3.960 -0.008 0.000 0.264 245 G HA3 -0.262 3.693 3.960 -0.008 0.000 0.264 245 G C -0.013 174.892 174.900 0.007 0.000 0.975 245 G CA 0.029 45.145 45.100 0.026 0.000 0.642 245 G HN 0.618 nan 8.290 nan 0.000 0.536 246 N N 0.711 119.411 118.700 -0.001 0.000 2.467 246 N HA 0.376 5.112 4.740 -0.008 0.000 0.262 246 N C -1.150 174.327 175.510 -0.056 0.000 1.234 246 N CA -1.458 51.576 53.050 -0.027 0.000 0.952 246 N CB 0.884 39.344 38.487 -0.045 0.000 1.158 246 N HN -0.053 nan 8.380 nan 0.000 0.463 247 P HA -0.127 nan 4.420 nan 0.000 0.217 247 P C 0.730 177.979 177.300 -0.085 0.000 1.148 247 P CA 1.198 64.296 63.100 -0.004 0.000 0.828 247 P CB 0.101 31.882 31.700 0.135 0.000 0.783 248 N N -0.697 117.835 118.700 -0.280 0.000 2.521 248 N HA -0.114 4.622 4.740 -0.008 0.000 0.188 248 N C 0.906 176.213 175.510 -0.339 0.000 1.146 248 N CA 0.727 53.462 53.050 -0.525 0.000 0.893 248 N CB -0.479 37.552 38.487 -0.760 0.000 0.975 248 N HN 0.301 nan 8.380 nan 0.000 0.451 249 Q N -0.642 119.013 119.800 -0.241 0.000 2.139 249 Q HA 0.214 4.549 4.340 -0.008 0.000 0.219 249 Q C -0.432 175.444 176.000 -0.205 0.000 0.805 249 Q CA -0.240 55.512 55.803 -0.085 0.000 1.024 249 Q CB 0.935 29.712 28.738 0.065 0.000 1.163 249 Q HN 0.303 nan 8.270 nan 0.000 0.485 250 Q N -0.049 119.476 119.800 -0.458 0.000 2.256 250 Q HA 0.322 4.657 4.340 -0.008 0.000 0.257 250 Q C -1.155 174.493 176.000 -0.587 0.000 0.936 250 Q CA 0.214 55.831 55.803 -0.311 0.000 0.903 250 Q CB 1.372 30.013 28.738 -0.161 0.000 1.263 250 Q HN 0.100 nan 8.270 nan 0.000 0.440 251 W N 0.944 122.256 121.300 0.019 0.000 3.107 251 W HA 0.647 5.303 4.660 -0.008 0.000 0.331 251 W C -0.843 175.712 176.519 0.060 0.000 1.204 251 W CA -0.762 56.602 57.345 0.031 0.000 1.184 251 W CB 1.385 30.844 29.460 -0.002 0.000 1.421 251 W HN 0.299 nan 8.180 nan 0.000 0.544 252 V N 1.672 121.763 119.914 0.295 0.000 3.048 252 V HA 0.666 4.781 4.120 -0.008 0.000 0.303 252 V C -0.532 175.659 176.094 0.162 0.000 1.214 252 V CA -0.746 61.672 62.300 0.196 0.000 0.984 252 V CB 2.200 34.087 31.823 0.108 0.000 1.054 252 V HN 0.589 nan 8.190 nan 0.000 0.430 253 T N 3.233 117.834 114.554 0.078 0.000 2.856 253 T HA 0.622 4.967 4.350 -0.008 0.000 0.292 253 T C -0.606 174.108 174.700 0.024 0.000 0.980 253 T CA -0.580 61.532 62.100 0.020 0.000 1.091 253 T CB 1.307 70.093 68.868 -0.136 0.000 0.936 253 T HN 0.658 nan 8.240 nan 0.000 0.503 254 Q N 2.650 122.477 119.800 0.045 0.000 2.347 254 Q HA 0.349 4.684 4.340 -0.008 0.000 0.265 254 Q C -0.479 175.539 176.000 0.029 0.000 1.024 254 Q CA -0.603 55.221 55.803 0.035 0.000 0.731 254 Q CB 2.006 30.773 28.738 0.047 0.000 1.245 254 Q HN 0.675 nan 8.270 nan 0.000 0.472 255 V N 3.781 123.701 119.914 0.009 0.000 2.694 255 V HA -0.007 4.108 4.120 -0.008 0.000 0.306 255 V C 0.715 176.815 176.094 0.010 0.000 1.054 255 V CA 0.417 62.720 62.300 0.005 0.000 1.161 255 V CB 0.195 32.013 31.823 -0.008 0.000 0.916 255 V HN 0.576 nan 8.190 nan 0.000 0.490 256 L N 6.895 128.124 121.223 0.010 0.000 2.343 256 L HA 0.500 4.835 4.340 -0.008 0.000 0.275 256 L C -1.370 175.499 176.870 -0.001 0.000 1.056 256 L CA -1.469 53.375 54.840 0.006 0.000 0.804 256 L CB 1.231 43.293 42.059 0.005 0.000 1.203 256 L HN 0.592 nan 8.230 nan 0.000 0.440 257 P HA 0.000 nan 4.420 nan 0.000 0.216 257 P CA 0.000 63.097 63.100 -0.005 0.000 0.800 257 P CB 0.000 31.697 31.700 -0.005 0.000 0.726