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 1dbn_1_B DATA FIRST_RESID 1 DATA SEQUENCE SDELSFTINN FVPNEADLLF QGEASVSSTG VLQLTKVENG QPQKYSVGRA DATA SEQUENCE LYAAPVRIWG NTTGSVASFS TSFTFVVKAP NPDITSDGLA FYLAPPDSQI DATA SEQUENCE PSGSVSKYLG LFNNSNSDSS NQIVAVEFDT YFAHSYDPWD PNYRHIGIDV DATA SEQUENCE NGIESIKTVQ WDWINGGVAF ATITYLAPNK TLIASLVYPS NQTTFSVAAS DATA SEQUENCE VDLKEILPEW VRVGFSAATG YPTEVETHDV LSWSFTSTL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.650 174.600 0.083 0.000 1.055 1 S CA 0.000 58.320 58.200 0.201 0.000 1.107 1 S CB 0.000 63.335 63.200 0.225 0.000 0.593 2 D N 1.821 122.263 120.400 0.070 0.000 2.389 2 D HA 0.291 4.932 4.640 0.003 0.000 0.206 2 D C 0.090 176.419 176.300 0.048 0.000 1.055 2 D CA 0.447 54.471 54.000 0.039 0.000 0.856 2 D CB 0.528 41.351 40.800 0.038 0.000 0.957 2 D HN 0.529 nan 8.370 nan 0.000 0.509 3 E N 0.599 120.838 120.200 0.066 0.000 2.343 3 E HA 0.317 4.668 4.350 0.003 0.000 0.286 3 E C -1.962 174.691 176.600 0.089 0.000 0.915 3 E CA -0.668 55.769 56.400 0.063 0.000 0.784 3 E CB 2.076 31.802 29.700 0.043 0.000 1.251 3 E HN -0.062 nan 8.360 nan 0.000 0.407 4 L N 2.603 123.890 121.223 0.108 0.000 2.408 4 L HA 0.691 5.032 4.340 0.003 0.000 0.268 4 L C -1.645 175.290 176.870 0.107 0.000 0.986 4 L CA -0.207 54.724 54.840 0.150 0.000 0.820 4 L CB 2.110 44.311 42.059 0.236 0.000 1.303 4 L HN 0.354 nan 8.230 nan 0.000 0.411 5 S N 4.343 120.092 115.700 0.083 0.000 2.603 5 S HA 0.846 5.317 4.470 0.003 0.000 0.274 5 S C -1.488 173.114 174.600 0.003 0.000 1.168 5 S CA -0.425 57.752 58.200 -0.038 0.000 0.963 5 S CB 0.559 63.728 63.200 -0.052 0.000 1.078 5 S HN 0.675 nan 8.310 nan 0.000 0.477 6 F N 0.711 120.550 119.950 -0.185 0.000 2.608 6 F HA 0.815 5.343 4.527 0.002 0.000 0.309 6 F C -0.780 174.883 175.800 -0.229 0.000 1.103 6 F CA -0.657 57.194 58.000 -0.247 0.000 0.954 6 F CB 1.497 40.207 39.000 -0.484 0.000 1.267 6 F HN 0.289 nan 8.300 nan 0.000 0.444 7 T N 4.368 118.954 114.554 0.053 0.000 2.841 7 T HA 0.600 4.952 4.350 0.003 0.000 0.285 7 T C -0.672 174.075 174.700 0.078 0.000 0.991 7 T CA -0.368 61.741 62.100 0.015 0.000 0.966 7 T CB 1.245 70.114 68.868 0.002 0.000 0.962 7 T HN 0.614 nan 8.240 nan 0.000 0.438 8 I N 3.861 124.475 120.570 0.074 0.000 2.428 8 I HA 0.276 4.448 4.170 0.003 0.000 0.279 8 I C 0.811 176.850 176.117 -0.130 0.000 1.040 8 I CA -0.674 60.602 61.300 -0.041 0.000 1.171 8 I CB 1.128 39.067 38.000 -0.101 0.000 1.312 8 I HN 0.558 nan 8.210 nan 0.000 0.470 9 N N 4.261 122.917 118.700 -0.074 0.000 2.300 9 N HA -0.019 4.722 4.740 0.003 0.000 0.179 9 N C 0.018 175.479 175.510 -0.082 0.000 1.016 9 N CA 0.799 53.825 53.050 -0.039 0.000 0.876 9 N CB 0.139 38.629 38.487 0.006 0.000 0.979 9 N HN 0.652 nan 8.380 nan 0.000 0.432 10 N N -0.200 118.418 118.700 -0.136 0.000 2.454 10 N HA 0.141 4.883 4.740 0.003 0.000 0.291 10 N C -1.334 174.116 175.510 -0.100 0.000 1.079 10 N CA -0.455 52.551 53.050 -0.074 0.000 0.893 10 N CB 0.636 39.138 38.487 0.026 0.000 1.512 10 N HN -0.258 nan 8.380 nan 0.000 0.497 11 F N 0.622 120.670 119.950 0.164 0.000 2.410 11 F HA 0.413 4.941 4.527 0.002 0.000 0.334 11 F C 0.912 176.796 175.800 0.140 0.000 1.134 11 F CA -0.337 57.769 58.000 0.177 0.000 1.227 11 F CB 1.025 40.144 39.000 0.197 0.000 1.194 11 F HN 0.155 nan 8.300 nan 0.000 0.571 12 V N 2.565 122.687 119.914 0.346 0.000 2.769 12 V HA 0.395 4.516 4.120 0.003 0.000 0.312 12 V C -2.289 173.923 176.094 0.196 0.000 1.061 12 V CA -2.401 60.028 62.300 0.214 0.000 0.931 12 V CB 2.233 34.150 31.823 0.157 0.000 1.010 12 V HN 0.484 nan 8.190 nan 0.000 0.433 13 P HA 0.107 nan 4.420 nan 0.000 0.262 13 P C 0.204 177.526 177.300 0.037 0.000 1.182 13 P CA 0.659 63.788 63.100 0.049 0.000 0.761 13 P CB -0.085 31.628 31.700 0.022 0.000 0.795 14 N N -0.133 118.539 118.700 -0.047 0.000 2.714 14 N HA -0.254 4.487 4.740 0.003 0.000 0.250 14 N C -0.142 175.472 175.510 0.173 0.000 1.117 14 N CA 0.280 53.303 53.050 -0.045 0.000 0.719 14 N CB -1.129 37.331 38.487 -0.046 0.000 1.081 14 N HN 0.605 nan 8.380 nan 0.000 0.557 15 E N 0.387 120.759 120.200 0.287 0.000 3.250 15 E HA -0.109 4.242 4.350 0.003 0.000 0.244 15 E C 1.306 178.052 176.600 0.242 0.000 0.931 15 E CA 0.480 57.056 56.400 0.293 0.000 0.954 15 E CB 0.241 30.182 29.700 0.402 0.000 0.894 15 E HN 0.412 nan 8.360 nan 0.000 0.560 16 A N 4.889 127.786 122.820 0.128 0.000 1.986 16 A HA -0.226 4.096 4.320 0.003 0.000 0.220 16 A C 1.334 178.902 177.584 -0.027 0.000 1.171 16 A CA 1.801 53.871 52.037 0.055 0.000 0.640 16 A CB -0.271 18.742 19.000 0.022 0.000 0.811 16 A HN 0.820 nan 8.150 nan 0.000 0.451 17 D N -1.520 118.845 120.400 -0.059 0.000 2.434 17 D HA 0.343 4.985 4.640 0.003 0.000 0.232 17 D C -0.368 175.738 176.300 -0.323 0.000 1.166 17 D CA -0.125 53.717 54.000 -0.264 0.000 0.830 17 D CB -0.147 40.488 40.800 -0.276 0.000 0.960 17 D HN 0.154 nan 8.370 nan 0.000 0.497 18 L N 0.332 121.445 121.223 -0.184 0.000 2.410 18 L HA 0.421 4.762 4.340 0.003 0.000 0.270 18 L C -0.934 175.691 176.870 -0.408 0.000 0.983 18 L CA -0.793 53.857 54.840 -0.317 0.000 0.822 18 L CB 2.282 44.111 42.059 -0.382 0.000 1.285 18 L HN 0.015 nan 8.230 nan 0.000 0.409 19 L N 4.604 125.585 121.223 -0.403 0.000 2.257 19 L HA 0.442 4.784 4.340 0.003 0.000 0.290 19 L C -0.898 175.775 176.870 -0.329 0.000 1.044 19 L CA -0.272 54.419 54.840 -0.249 0.000 0.810 19 L CB 0.587 42.546 42.059 -0.167 0.000 1.193 19 L HN 0.409 nan 8.230 nan 0.000 0.425 20 F N 2.072 122.009 119.950 -0.022 0.000 2.404 20 F HA 0.448 4.976 4.527 0.003 0.000 0.339 20 F C 0.409 176.196 175.800 -0.022 0.000 1.105 20 F CA -0.392 57.597 58.000 -0.018 0.000 1.087 20 F CB 1.233 40.222 39.000 -0.019 0.000 1.143 20 F HN 0.400 nan 8.300 nan 0.000 0.491 21 Q N 1.465 121.351 119.800 0.144 0.000 2.347 21 Q HA 0.584 4.926 4.340 0.003 0.000 0.271 21 Q C 0.289 176.327 176.000 0.064 0.000 1.064 21 Q CA -0.553 55.293 55.803 0.072 0.000 0.800 21 Q CB 2.577 31.329 28.738 0.023 0.000 1.304 21 Q HN 0.929 nan 8.270 nan 0.000 0.438 22 G N 1.869 110.693 108.800 0.040 0.000 2.509 22 G HA2 -0.339 3.623 3.960 0.003 0.000 0.259 22 G HA3 -0.339 3.623 3.960 0.003 0.000 0.259 22 G C 0.049 174.968 174.900 0.031 0.000 1.169 22 G CA 0.199 45.315 45.100 0.026 0.000 0.953 22 G HN 0.715 nan 8.290 nan 0.000 0.563 23 E N 1.349 121.565 120.200 0.027 0.000 2.444 23 E HA 0.489 4.840 4.350 0.003 0.000 0.191 23 E C 1.213 177.828 176.600 0.026 0.000 1.041 23 E CA 0.225 56.635 56.400 0.017 0.000 0.883 23 E CB 0.435 30.143 29.700 0.014 0.000 1.024 23 E HN 0.819 nan 8.360 nan 0.000 0.470 24 A N 1.752 124.614 122.820 0.071 0.000 2.425 24 A HA 0.441 4.762 4.320 0.003 0.000 0.242 24 A C 0.432 178.074 177.584 0.097 0.000 1.077 24 A CA 0.139 52.252 52.037 0.126 0.000 0.781 24 A CB 0.412 19.539 19.000 0.211 0.000 1.020 24 A HN 0.222 nan 8.150 nan 0.000 0.494 25 S N -1.050 114.687 115.700 0.062 0.000 2.688 25 S HA 0.427 4.898 4.470 0.003 0.000 0.266 25 S C -1.039 173.527 174.600 -0.056 0.000 1.061 25 S CA -0.069 57.985 58.200 -0.243 0.000 0.844 25 S CB 0.457 63.486 63.200 -0.285 0.000 1.103 25 S HN 2.212 nan 8.310 nan 0.000 0.471 26 V N 1.717 121.566 119.914 -0.108 0.000 2.495 26 V HA 0.836 4.958 4.120 0.003 0.000 0.298 26 V C 0.328 176.419 176.094 -0.004 0.000 1.031 26 V CA 0.366 62.673 62.300 0.011 0.000 0.871 26 V CB 1.185 33.092 31.823 0.140 0.000 0.988 26 V HN 1.717 nan 8.190 nan 0.000 0.432 27 S N 4.356 120.069 115.700 0.022 0.000 2.596 27 S HA 0.140 4.612 4.470 0.003 0.000 0.260 27 S C 1.474 176.099 174.600 0.042 0.000 1.336 27 S CA 0.201 58.413 58.200 0.021 0.000 0.993 27 S CB 1.047 64.266 63.200 0.031 0.000 0.923 27 S HN 1.862 nan 8.310 nan 0.000 0.567 28 S N -0.674 115.044 115.700 0.030 0.000 2.474 28 S HA -0.099 4.372 4.470 0.003 0.000 0.235 28 S C 1.478 176.111 174.600 0.054 0.000 0.997 28 S CA 1.200 59.422 58.200 0.037 0.000 0.949 28 S CB -0.993 62.221 63.200 0.023 0.000 0.766 28 S HN 0.882 nan 8.310 nan 0.000 0.517 29 T N 0.275 114.866 114.554 0.061 0.000 3.107 29 T HA 0.402 4.754 4.350 0.003 0.000 0.249 29 T C 1.223 175.986 174.700 0.105 0.000 1.096 29 T CA 0.847 62.990 62.100 0.072 0.000 1.012 29 T CB -0.956 67.950 68.868 0.063 0.000 0.977 29 T HN 1.064 nan 8.240 nan 0.000 0.527 30 G N 0.828 109.706 108.800 0.130 0.000 2.132 30 G HA2 -0.194 3.768 3.960 0.003 0.000 0.234 30 G HA3 -0.194 3.768 3.960 0.003 0.000 0.234 30 G C 0.173 175.243 174.900 0.284 0.000 0.989 30 G CA 0.218 45.440 45.100 0.205 0.000 0.676 30 G HN 1.317 nan 8.290 nan 0.000 0.522 31 V N -1.514 118.516 119.914 0.194 0.000 2.483 31 V HA 0.856 4.977 4.120 0.003 0.000 0.295 31 V C 0.482 176.594 176.094 0.030 0.000 1.035 31 V CA -1.425 60.980 62.300 0.175 0.000 0.896 31 V CB 1.841 33.737 31.823 0.122 0.000 0.986 31 V HN 0.963 nan 8.190 nan 0.000 0.447 32 L N 5.376 126.489 121.223 -0.184 0.000 2.363 32 L HA 0.416 4.758 4.340 0.003 0.000 0.286 32 L C 0.317 177.086 176.870 -0.168 0.000 1.106 32 L CA 0.471 55.090 54.840 -0.368 0.000 0.859 32 L CB 0.077 41.565 42.059 -0.950 0.000 1.223 32 L HN 0.860 nan 8.230 nan 0.000 0.446 33 Q N 5.446 125.209 119.800 -0.062 0.000 2.406 33 Q HA 0.157 4.498 4.340 0.003 0.000 0.242 33 Q C 0.594 176.595 176.000 0.002 0.000 1.036 33 Q CA -0.644 55.147 55.803 -0.019 0.000 0.904 33 Q CB 1.351 30.088 28.738 -0.002 0.000 1.244 33 Q HN 0.647 nan 8.270 nan 0.000 0.478 34 L N 1.082 122.305 121.223 -0.000 0.000 1.994 34 L HA -0.069 4.272 4.340 0.003 0.000 0.208 34 L C 1.352 178.252 176.870 0.050 0.000 1.071 34 L CA 1.668 56.517 54.840 0.016 0.000 0.745 34 L CB -1.300 40.752 42.059 -0.013 0.000 0.892 34 L HN 0.598 nan 8.230 nan 0.000 0.431 35 T N -1.777 112.837 114.554 0.100 0.000 2.902 35 T HA 0.367 4.718 4.350 0.003 0.000 0.283 35 T C -0.017 174.713 174.700 0.050 0.000 1.009 35 T CA -0.934 61.226 62.100 0.099 0.000 1.051 35 T CB 2.307 71.303 68.868 0.214 0.000 0.999 35 T HN -0.176 nan 8.240 nan 0.000 0.474 36 K N 1.484 121.901 120.400 0.028 0.000 2.448 36 K HA 0.385 4.706 4.320 0.003 0.000 0.278 36 K C -0.380 176.220 176.600 -0.000 0.000 1.009 36 K CA -0.332 55.960 56.287 0.008 0.000 0.995 36 K CB -0.027 32.475 32.500 0.003 0.000 0.917 36 K HN 0.731 nan 8.250 nan 0.000 0.481 37 V N 0.301 120.212 119.914 -0.005 0.000 2.789 37 V HA 0.643 4.764 4.120 0.003 0.000 0.311 37 V C -1.186 174.903 176.094 -0.009 0.000 1.073 37 V CA -0.608 61.687 62.300 -0.009 0.000 0.921 37 V CB 1.948 33.769 31.823 -0.005 0.000 1.009 37 V HN 0.828 nan 8.190 nan 0.000 0.426 38 E N 3.444 123.638 120.200 -0.010 0.000 2.241 38 E HA 0.495 4.846 4.350 0.003 0.000 0.263 38 E C -0.684 175.912 176.600 -0.007 0.000 0.882 38 E CA -0.719 55.675 56.400 -0.009 0.000 0.769 38 E CB 1.377 31.070 29.700 -0.011 0.000 1.185 38 E HN 0.845 nan 8.360 nan 0.000 0.415 39 N N 1.964 120.662 118.700 -0.004 0.000 2.782 39 N HA -0.222 4.519 4.740 0.003 0.000 0.251 39 N C 0.702 176.213 175.510 0.001 0.000 1.101 39 N CA 1.324 54.374 53.050 -0.001 0.000 0.764 39 N CB -1.204 37.282 38.487 -0.003 0.000 1.122 39 N HN 1.027 nan 8.380 nan 0.000 0.561 40 G N -0.817 107.984 108.800 0.003 0.000 2.157 40 G HA2 -0.337 3.624 3.960 0.003 0.000 0.248 40 G HA3 -0.337 3.624 3.960 0.003 0.000 0.248 40 G C -0.198 174.703 174.900 0.003 0.000 0.979 40 G CA 0.730 45.834 45.100 0.007 0.000 0.650 40 G HN 0.615 nan 8.290 nan 0.000 0.529 41 Q N 1.002 120.799 119.800 -0.004 0.000 2.316 41 Q HA 0.599 4.940 4.340 0.003 0.000 0.264 41 Q C -2.403 173.585 176.000 -0.019 0.000 0.987 41 Q CA -2.343 53.454 55.803 -0.010 0.000 0.852 41 Q CB 2.520 31.250 28.738 -0.012 0.000 1.287 41 Q HN 0.224 nan 8.270 nan 0.000 0.448 42 P HA 0.020 nan 4.420 nan 0.000 0.271 42 P C -0.933 176.338 177.300 -0.048 0.000 1.220 42 P CA -0.160 62.915 63.100 -0.042 0.000 0.768 42 P CB 0.909 32.568 31.700 -0.068 0.000 0.848 43 Q N 2.221 121.997 119.800 -0.040 0.000 2.230 43 Q HA 0.208 4.549 4.340 0.003 0.000 0.248 43 Q C 0.567 176.526 176.000 -0.069 0.000 0.915 43 Q CA -0.576 55.200 55.803 -0.045 0.000 0.900 43 Q CB 1.323 30.049 28.738 -0.021 0.000 1.229 43 Q HN 0.508 nan 8.270 nan 0.000 0.439 44 K N 0.156 120.496 120.400 -0.100 0.000 2.319 44 K HA 0.060 4.382 4.320 0.003 0.000 0.265 44 K C -0.761 175.785 176.600 -0.091 0.000 1.000 44 K CA -0.358 55.808 56.287 -0.203 0.000 0.943 44 K CB 0.198 32.560 32.500 -0.229 0.000 0.950 44 K HN 0.504 nan 8.250 nan 0.000 0.485 45 Y N -0.877 119.393 120.300 -0.049 0.000 3.001 45 Y HA -0.275 4.276 4.550 0.002 0.000 0.207 45 Y C 0.001 175.888 175.900 -0.022 0.000 1.231 45 Y CA 0.630 58.708 58.100 -0.036 0.000 1.024 45 Y CB -1.510 36.928 38.460 -0.038 0.000 1.267 45 Y HN 0.652 nan 8.280 nan 0.000 0.501 46 S N 0.097 115.827 115.700 0.050 0.000 2.472 46 S HA 0.831 5.302 4.470 0.003 0.000 0.303 46 S C -0.521 174.099 174.600 0.033 0.000 1.099 46 S CA -0.581 57.647 58.200 0.046 0.000 1.077 46 S CB 1.312 64.532 63.200 0.033 0.000 1.031 46 S HN 0.168 nan 8.310 nan 0.000 0.487 47 V N 3.447 123.376 119.914 0.024 0.000 2.577 47 V HA 0.838 4.960 4.120 0.003 0.000 0.303 47 V C 0.474 176.566 176.094 -0.004 0.000 1.042 47 V CA -0.424 61.875 62.300 -0.002 0.000 0.872 47 V CB 1.537 33.359 31.823 -0.001 0.000 0.998 47 V HN 1.014 nan 8.190 nan 0.000 0.423 48 G N 3.752 112.540 108.800 -0.019 0.000 2.659 48 G HA2 0.834 4.795 3.960 0.003 0.000 0.296 48 G HA3 0.834 4.795 3.960 0.003 0.000 0.296 48 G C -1.438 173.454 174.900 -0.013 0.000 1.369 48 G CA -0.866 44.236 45.100 0.004 0.000 0.937 48 G HN 0.569 nan 8.290 nan 0.000 0.485 49 R N -0.500 120.011 120.500 0.017 0.000 2.548 49 R HA 0.676 5.018 4.340 0.003 0.000 0.280 49 R C -0.966 175.338 176.300 0.008 0.000 1.061 49 R CA -0.628 55.483 56.100 0.017 0.000 0.915 49 R CB 2.504 32.805 30.300 0.002 0.000 1.210 49 R HN 0.828 nan 8.270 nan 0.000 0.442 50 A N 3.783 126.585 122.820 -0.030 0.000 2.356 50 A HA 0.797 5.119 4.320 0.003 0.000 0.310 50 A C -1.266 176.225 177.584 -0.154 0.000 1.075 50 A CA -0.595 51.331 52.037 -0.186 0.000 0.746 50 A CB 0.976 19.835 19.000 -0.235 0.000 1.221 50 A HN 0.539 nan 8.150 nan 0.000 0.443 51 L N 1.382 122.490 121.223 -0.193 0.000 2.401 51 L HA 0.409 4.750 4.340 0.003 0.000 0.266 51 L C -0.697 176.141 176.870 -0.053 0.000 0.991 51 L CA -0.817 53.948 54.840 -0.125 0.000 0.818 51 L CB 1.899 43.850 42.059 -0.181 0.000 1.321 51 L HN 0.763 nan 8.230 nan 0.000 0.413 52 Y N 1.479 121.753 120.300 -0.043 0.000 2.526 52 Y HA 0.135 4.686 4.550 0.002 0.000 0.330 52 Y C 1.226 176.974 175.900 -0.254 0.000 1.156 52 Y CA 0.449 58.410 58.100 -0.232 0.000 1.419 52 Y CB 1.486 39.625 38.460 -0.535 0.000 1.250 52 Y HN 0.756 nan 8.280 nan 0.000 0.540 53 A N 5.348 127.617 122.820 -0.918 0.000 1.948 53 A HA -0.023 4.298 4.320 0.003 0.000 0.220 53 A C 1.269 178.573 177.584 -0.468 0.000 1.177 53 A CA 1.410 53.074 52.037 -0.622 0.000 0.636 53 A CB -1.155 17.491 19.000 -0.590 0.000 0.815 53 A HN 0.921 nan 8.150 nan 0.000 0.449 54 A N 0.280 122.782 122.820 -0.531 0.000 2.320 54 A HA 0.581 4.902 4.320 0.003 0.000 0.287 54 A C -2.517 175.073 177.584 0.011 0.000 1.181 54 A CA -1.560 50.393 52.037 -0.140 0.000 0.831 54 A CB -0.031 18.988 19.000 0.032 0.000 1.102 54 A HN 0.224 nan 8.150 nan 0.000 0.513 55 P HA 0.270 nan 4.420 nan 0.000 0.269 55 P C -0.732 176.717 177.300 0.248 0.000 1.209 55 P CA -0.053 63.085 63.100 0.063 0.000 0.776 55 P CB 0.802 32.492 31.700 -0.017 0.000 0.876 56 V N 3.531 123.582 119.914 0.228 0.000 2.459 56 V HA 0.362 4.484 4.120 0.003 0.000 0.295 56 V C 0.573 176.708 176.094 0.068 0.000 1.029 56 V CA -0.731 61.687 62.300 0.196 0.000 0.874 56 V CB 1.424 33.286 31.823 0.064 0.000 0.985 56 V HN 0.428 nan 8.190 nan 0.000 0.438 57 R N 3.820 124.206 120.500 -0.190 0.000 2.248 57 R HA 0.306 4.648 4.340 0.003 0.000 0.328 57 R C 0.415 176.486 176.300 -0.383 0.000 1.067 57 R CA -0.330 55.291 56.100 -0.798 0.000 0.924 57 R CB 0.419 30.142 30.300 -0.961 0.000 1.013 57 R HN 0.657 nan 8.270 nan 0.000 0.454 58 I N 4.776 125.096 120.570 -0.417 0.000 3.035 58 I HA 0.073 4.245 4.170 0.003 0.000 0.271 58 I C 0.359 176.490 176.117 0.024 0.000 1.190 58 I CA 0.728 61.949 61.300 -0.132 0.000 1.472 58 I CB -0.551 37.405 38.000 -0.074 0.000 1.116 58 I HN 0.643 nan 8.210 nan 0.000 0.443 59 W N 0.111 121.318 121.300 -0.154 0.000 3.059 59 W HA 0.604 5.266 4.660 0.003 0.000 0.329 59 W C -0.823 175.604 176.519 -0.153 0.000 1.246 59 W CA -1.330 55.953 57.345 -0.103 0.000 1.190 59 W CB 0.709 30.141 29.460 -0.046 0.000 1.423 59 W HN -0.160 nan 8.180 nan 0.000 0.571 60 G N 1.716 110.745 108.800 0.381 0.000 2.683 60 G HA2 0.237 4.199 3.960 0.003 0.000 0.299 60 G HA3 0.237 4.199 3.960 0.003 0.000 0.299 60 G C 0.325 175.428 174.900 0.339 0.000 1.432 60 G CA -0.663 44.590 45.100 0.255 0.000 0.978 60 G HN 0.542 nan 8.290 nan 0.000 0.513 61 N N 1.416 120.361 118.700 0.408 0.000 2.270 61 N HA -0.164 4.577 4.740 0.003 0.000 0.181 61 N C 1.921 177.507 175.510 0.126 0.000 1.016 61 N CA 1.779 54.969 53.050 0.234 0.000 0.870 61 N CB -0.528 38.124 38.487 0.274 0.000 0.979 61 N HN 0.520 nan 8.380 nan 0.000 0.431 62 T N -2.210 112.417 114.554 0.121 0.000 2.904 62 T HA -0.016 4.336 4.350 0.003 0.000 0.267 62 T C 1.733 176.471 174.700 0.063 0.000 1.059 62 T CA 1.587 63.734 62.100 0.079 0.000 1.137 62 T CB -0.720 68.192 68.868 0.072 0.000 0.879 62 T HN 0.263 nan 8.240 nan 0.000 0.467 63 T N -0.240 114.357 114.554 0.073 0.000 3.031 63 T HA 0.456 4.807 4.350 0.003 0.000 0.254 63 T C 1.995 176.725 174.700 0.050 0.000 1.060 63 T CA 0.523 62.657 62.100 0.057 0.000 1.135 63 T CB -0.422 68.481 68.868 0.057 0.000 0.896 63 T HN 0.716 nan 8.240 nan 0.000 0.472 64 G N 1.866 110.703 108.800 0.061 0.000 2.253 64 G HA2 -0.297 3.664 3.960 0.003 0.000 0.251 64 G HA3 -0.297 3.664 3.960 0.003 0.000 0.251 64 G C 0.491 175.412 174.900 0.036 0.000 0.998 64 G CA 0.295 45.413 45.100 0.030 0.000 0.621 64 G HN 0.965 nan 8.290 nan 0.000 0.524 65 S N -0.602 115.137 115.700 0.065 0.000 2.632 65 S HA 0.776 5.247 4.470 0.003 0.000 0.267 65 S C -0.013 174.666 174.600 0.131 0.000 1.276 65 S CA -0.075 58.169 58.200 0.073 0.000 0.998 65 S CB 2.600 65.836 63.200 0.060 0.000 0.953 65 S HN 1.147 nan 8.310 nan 0.000 0.547 66 V N 0.477 120.470 119.914 0.132 0.000 2.823 66 V HA 0.754 4.875 4.120 0.003 0.000 0.312 66 V C 0.364 176.575 176.094 0.196 0.000 1.072 66 V CA -0.972 61.454 62.300 0.210 0.000 0.937 66 V CB 1.537 33.488 31.823 0.214 0.000 1.013 66 V HN 1.233 nan 8.190 nan 0.000 0.430 67 A N 2.323 125.286 122.820 0.238 0.000 2.388 67 A HA 0.665 4.987 4.320 0.003 0.000 0.257 67 A C 0.300 178.077 177.584 0.321 0.000 1.095 67 A CA 0.002 52.178 52.037 0.232 0.000 0.791 67 A CB 0.394 19.530 19.000 0.226 0.000 1.029 67 A HN 0.754 nan 8.150 nan 0.000 0.489 68 S N 0.379 116.202 115.700 0.205 0.000 2.501 68 S HA 0.800 5.272 4.470 0.003 0.000 0.301 68 S C -0.738 173.957 174.600 0.157 0.000 1.096 68 S CA -0.329 57.945 58.200 0.122 0.000 1.063 68 S CB 0.728 63.912 63.200 -0.026 0.000 1.042 68 S HN 0.839 nan 8.310 nan 0.000 0.494 69 F N -0.072 119.920 119.950 0.071 0.000 2.726 69 F HA 0.901 5.429 4.527 0.002 0.000 0.324 69 F C -0.609 175.103 175.800 -0.146 0.000 1.140 69 F CA -1.076 56.846 58.000 -0.131 0.000 0.964 69 F CB 1.291 40.176 39.000 -0.192 0.000 1.399 69 F HN 0.441 nan 8.300 nan 0.000 0.491 70 S N -0.171 115.594 115.700 0.108 0.000 2.562 70 S HA 0.726 5.197 4.470 0.003 0.000 0.274 70 S C -1.680 172.888 174.600 -0.053 0.000 1.160 70 S CA -0.346 57.875 58.200 0.036 0.000 0.933 70 S CB 1.423 64.582 63.200 -0.068 0.000 1.100 70 S HN 1.002 nan 8.310 nan 0.000 0.468 71 T N 2.718 117.298 114.554 0.044 0.000 2.900 71 T HA 0.750 5.101 4.350 0.003 0.000 0.295 71 T C -0.985 173.775 174.700 0.100 0.000 1.044 71 T CA -0.751 61.394 62.100 0.075 0.000 0.995 71 T CB 1.778 70.692 68.868 0.076 0.000 1.072 71 T HN 0.441 nan 8.240 nan 0.000 0.473 72 S N 1.535 117.356 115.700 0.202 0.000 2.541 72 S HA 0.904 5.375 4.470 0.003 0.000 0.280 72 S C -1.375 173.417 174.600 0.321 0.000 1.112 72 S CA -0.879 57.309 58.200 -0.020 0.000 0.925 72 S CB 0.822 64.009 63.200 -0.023 0.000 1.067 72 S HN 0.721 nan 8.310 nan 0.000 0.479 73 F N -1.016 118.949 119.950 0.025 0.000 2.693 73 F HA 0.744 5.273 4.527 0.002 0.000 0.309 73 F C -0.499 175.362 175.800 0.102 0.000 1.129 73 F CA -1.019 57.108 58.000 0.211 0.000 0.948 73 F CB 0.786 39.976 39.000 0.317 0.000 1.315 73 F HN 0.452 nan 8.300 nan 0.000 0.447 74 T N 0.335 115.097 114.554 0.348 0.000 2.855 74 T HA 0.850 5.202 4.350 0.003 0.000 0.281 74 T C -1.027 173.860 174.700 0.312 0.000 1.007 74 T CA -0.534 61.692 62.100 0.209 0.000 1.009 74 T CB 1.705 70.714 68.868 0.235 0.000 0.983 74 T HN 1.166 nan 8.240 nan 0.000 0.455 75 F N -0.013 119.997 119.950 0.100 0.000 2.662 75 F HA 0.865 5.394 4.527 0.003 0.000 0.312 75 F C -2.025 173.861 175.800 0.144 0.000 1.113 75 F CA -1.548 56.505 58.000 0.089 0.000 0.951 75 F CB 1.107 40.118 39.000 0.020 0.000 1.344 75 F HN 0.499 nan 8.300 nan 0.000 0.462 76 V N 1.784 121.957 119.914 0.431 0.000 2.760 76 V HA 0.613 4.734 4.120 0.003 0.000 0.309 76 V C -1.164 175.203 176.094 0.454 0.000 1.077 76 V CA -0.840 61.679 62.300 0.365 0.000 0.910 76 V CB 1.906 33.863 31.823 0.223 0.000 1.008 76 V HN 0.786 nan 8.190 nan 0.000 0.424 77 V N 4.403 124.651 119.914 0.557 0.000 2.305 77 V HA 0.408 4.529 4.120 0.003 0.000 0.275 77 V C -0.086 176.336 176.094 0.547 0.000 1.020 77 V CA -0.660 61.942 62.300 0.503 0.000 0.811 77 V CB 1.265 33.467 31.823 0.632 0.000 1.031 77 V HN 0.822 nan 8.190 nan 0.000 0.439 78 K N 3.572 124.146 120.400 0.289 0.000 2.240 78 K HA 0.800 5.122 4.320 0.003 0.000 0.271 78 K C -0.344 176.372 176.600 0.193 0.000 1.018 78 K CA -0.308 56.127 56.287 0.247 0.000 0.874 78 K CB 1.448 34.027 32.500 0.132 0.000 1.098 78 K HN 0.709 nan 8.250 nan 0.000 0.458 79 A N 5.391 128.381 122.820 0.283 0.000 2.331 79 A HA 0.458 4.780 4.320 0.003 0.000 0.320 79 A C -1.977 175.688 177.584 0.135 0.000 1.138 79 A CA -1.579 50.565 52.037 0.178 0.000 0.790 79 A CB 1.040 20.166 19.000 0.209 0.000 1.206 79 A HN 0.674 nan 8.150 nan 0.000 0.470 80 P HA -0.099 nan 4.420 nan 0.000 0.218 80 P C -0.031 177.302 177.300 0.056 0.000 1.149 80 P CA 1.134 64.262 63.100 0.048 0.000 0.817 80 P CB 0.062 31.774 31.700 0.021 0.000 0.785 81 N N 0.847 119.587 118.700 0.068 0.000 2.851 81 N HA 0.148 4.889 4.740 0.003 0.000 0.248 81 N C -1.751 173.829 175.510 0.118 0.000 1.221 81 N CA -1.631 51.462 53.050 0.071 0.000 0.847 81 N CB 1.239 39.755 38.487 0.048 0.000 1.150 81 N HN 0.076 nan 8.380 nan 0.000 0.507 82 P HA -0.245 nan 4.420 nan 0.000 0.216 82 P C 0.358 177.811 177.300 0.256 0.000 1.154 82 P CA 1.400 64.688 63.100 0.313 0.000 0.865 82 P CB 0.398 32.216 31.700 0.197 0.000 0.789 83 D N 0.393 120.878 120.400 0.141 0.000 2.191 83 D HA -0.155 4.486 4.640 0.003 0.000 0.190 83 D C 1.110 177.446 176.300 0.060 0.000 1.007 83 D CA 1.251 55.309 54.000 0.098 0.000 0.865 83 D CB -0.146 40.689 40.800 0.058 0.000 0.929 83 D HN 0.336 nan 8.370 nan 0.000 0.447 84 I N 0.311 120.899 120.570 0.030 0.000 2.534 84 I HA 0.116 4.287 4.170 0.003 0.000 0.286 84 I C -0.257 175.855 176.117 -0.008 0.000 1.094 84 I CA -0.358 60.922 61.300 -0.034 0.000 1.055 84 I CB 2.229 40.202 38.000 -0.047 0.000 1.225 84 I HN -0.132 nan 8.210 nan 0.000 0.435 85 T N 1.599 116.120 114.554 -0.056 0.000 2.926 85 T HA 0.882 5.234 4.350 0.003 0.000 0.289 85 T C -0.371 174.345 174.700 0.027 0.000 1.054 85 T CA -0.827 61.231 62.100 -0.070 0.000 1.015 85 T CB 2.119 70.829 68.868 -0.265 0.000 1.167 85 T HN 0.577 nan 8.240 nan 0.000 0.526 86 S N -0.716 114.981 115.700 -0.005 0.000 2.543 86 S HA 0.498 4.970 4.470 0.003 0.000 0.274 86 S C -0.740 173.884 174.600 0.041 0.000 1.149 86 S CA -0.826 57.383 58.200 0.015 0.000 0.866 86 S CB 1.920 65.029 63.200 -0.153 0.000 1.111 86 S HN 0.703 nan 8.310 nan 0.000 0.457 87 D N 0.385 120.828 120.400 0.072 0.000 2.455 87 D HA 0.408 5.049 4.640 0.003 0.000 0.228 87 D C 0.877 177.228 176.300 0.085 0.000 1.070 87 D CA 1.297 55.321 54.000 0.040 0.000 0.881 87 D CB 1.211 41.995 40.800 -0.028 0.000 1.087 87 D HN 1.141 nan 8.370 nan 0.000 0.498 88 G N 0.949 109.781 108.800 0.053 0.000 2.354 88 G HA2 0.117 4.078 3.960 0.003 0.000 0.582 88 G HA3 0.117 4.078 3.960 0.003 0.000 0.582 88 G C -1.255 173.514 174.900 -0.218 0.000 1.316 88 G CA -0.406 44.740 45.100 0.076 0.000 0.995 88 G HN 0.186 nan 8.290 nan 0.000 0.573 89 L N -2.313 118.877 121.223 -0.055 0.000 2.257 89 L HA 1.083 5.424 4.340 0.003 0.000 0.257 89 L C 0.061 176.999 176.870 0.113 0.000 1.033 89 L CA -0.753 54.020 54.840 -0.112 0.000 0.835 89 L CB 1.885 43.836 42.059 -0.180 0.000 1.398 89 L HN 2.323 nan 8.230 nan 0.000 0.429 90 A N 0.495 123.394 122.820 0.132 0.000 2.594 90 A HA 0.652 4.973 4.320 0.003 0.000 0.296 90 A C -1.794 175.964 177.584 0.291 0.000 1.061 90 A CA -0.392 51.798 52.037 0.256 0.000 0.689 90 A CB 1.367 20.421 19.000 0.091 0.000 1.280 90 A HN 0.733 nan 8.150 nan 0.000 0.406 91 F N 2.602 122.677 119.950 0.207 0.000 2.404 91 F HA 0.777 5.305 4.527 0.002 0.000 0.339 91 F C -0.609 175.238 175.800 0.079 0.000 1.105 91 F CA -0.350 57.608 58.000 -0.070 0.000 1.087 91 F CB 1.035 40.003 39.000 -0.053 0.000 1.143 91 F HN 0.800 nan 8.300 nan 0.000 0.491 92 Y N 3.772 123.374 120.300 -1.164 0.000 2.638 92 Y HA 0.766 5.317 4.550 0.002 0.000 0.335 92 Y C -2.511 172.918 175.900 -0.785 0.000 1.155 92 Y CA -2.312 55.350 58.100 -0.730 0.000 1.046 92 Y CB 0.857 39.081 38.460 -0.394 0.000 1.303 92 Y HN 0.498 nan 8.280 nan 0.000 0.460 93 L N 2.548 123.492 121.223 -0.466 0.000 2.356 93 L HA 0.983 5.325 4.340 0.003 0.000 0.277 93 L C -0.213 176.560 176.870 -0.162 0.000 0.996 93 L CA -0.431 54.159 54.840 -0.417 0.000 0.822 93 L CB 1.709 43.641 42.059 -0.213 0.000 1.256 93 L HN 1.056 nan 8.230 nan 0.000 0.413 94 A N 3.515 126.223 122.820 -0.187 0.000 2.583 94 A HA 0.973 5.294 4.320 0.003 0.000 0.289 94 A C -2.938 174.617 177.584 -0.047 0.000 1.151 94 A CA -1.651 50.373 52.037 -0.021 0.000 0.695 94 A CB 1.347 20.428 19.000 0.135 0.000 1.290 94 A HN 0.422 nan 8.150 nan 0.000 0.419 95 P HA 0.207 nan 4.420 nan 0.000 0.269 95 P C -1.986 175.295 177.300 -0.031 0.000 1.209 95 P CA -0.721 62.374 63.100 -0.008 0.000 0.776 95 P CB 0.248 31.952 31.700 0.006 0.000 0.876 96 P HA -0.227 nan 4.420 nan 0.000 0.218 96 P C 0.605 177.867 177.300 -0.063 0.000 1.150 96 P CA 1.716 64.783 63.100 -0.055 0.000 0.841 96 P CB -0.166 31.502 31.700 -0.053 0.000 0.784 97 D N -2.101 118.271 120.400 -0.046 0.000 2.402 97 D HA 0.016 4.658 4.640 0.003 0.000 0.216 97 D C 0.018 176.299 176.300 -0.033 0.000 1.128 97 D CA -0.048 53.925 54.000 -0.044 0.000 0.833 97 D CB -0.605 40.170 40.800 -0.042 0.000 0.971 97 D HN 0.107 nan 8.370 nan 0.000 0.503 98 S N 0.175 115.860 115.700 -0.024 0.000 2.563 98 S HA 0.101 4.572 4.470 0.003 0.000 0.284 98 S C 0.245 174.832 174.600 -0.023 0.000 1.331 98 S CA -0.241 57.948 58.200 -0.018 0.000 1.047 98 S CB 1.285 64.486 63.200 0.001 0.000 0.859 98 S HN 0.097 nan 8.310 nan 0.000 0.514 99 Q N 1.140 120.919 119.800 -0.035 0.000 2.445 99 Q HA 0.525 4.867 4.340 0.003 0.000 0.281 99 Q C -0.072 175.892 176.000 -0.060 0.000 1.101 99 Q CA -0.844 54.937 55.803 -0.037 0.000 0.833 99 Q CB 1.455 30.174 28.738 -0.030 0.000 1.416 99 Q HN 0.814 nan 8.270 nan 0.000 0.451 100 I N 3.718 124.253 120.570 -0.058 0.000 2.556 100 I HA 0.083 4.255 4.170 0.003 0.000 0.284 100 I C -1.629 174.450 176.117 -0.062 0.000 1.114 100 I CA -1.323 59.929 61.300 -0.081 0.000 1.418 100 I CB 0.338 38.301 38.000 -0.060 0.000 1.394 100 I HN 0.243 nan 8.210 nan 0.000 0.552 101 P HA 0.014 nan 4.420 nan 0.000 0.272 101 P C -0.455 176.834 177.300 -0.017 0.000 1.230 101 P CA -0.340 62.732 63.100 -0.046 0.000 0.788 101 P CB 0.871 32.537 31.700 -0.057 0.000 0.949 102 S N 0.204 115.899 115.700 -0.008 0.000 2.545 102 S HA 0.580 5.052 4.470 0.003 0.000 0.275 102 S C 0.375 174.988 174.600 0.022 0.000 1.299 102 S CA 0.831 59.034 58.200 0.004 0.000 1.048 102 S CB -0.694 62.505 63.200 -0.000 0.000 0.938 102 S HN 0.998 nan 8.310 nan 0.000 0.496 103 G N 2.941 111.760 108.800 0.031 0.000 2.396 103 G HA2 -0.114 3.848 3.960 0.003 0.000 0.254 103 G HA3 -0.114 3.848 3.960 0.003 0.000 0.254 103 G C -0.653 174.296 174.900 0.082 0.000 1.248 103 G CA -0.422 44.709 45.100 0.052 0.000 1.033 103 G HN 1.057 nan 8.290 nan 0.000 0.502 104 S N -0.083 115.688 115.700 0.118 0.000 2.503 104 S HA 0.353 4.824 4.470 0.003 0.000 0.317 104 S C 0.790 175.534 174.600 0.240 0.000 1.162 104 S CA 0.498 58.785 58.200 0.145 0.000 1.124 104 S CB 1.205 64.496 63.200 0.152 0.000 1.207 104 S HN 1.530 nan 8.310 nan 0.000 0.538 105 V N 3.388 123.413 119.914 0.186 0.000 3.346 105 V HA 0.068 4.190 4.120 0.003 0.000 0.309 105 V C 1.406 177.580 176.094 0.134 0.000 1.457 105 V CA 0.393 62.848 62.300 0.259 0.000 1.069 105 V CB 0.219 32.136 31.823 0.155 0.000 0.944 105 V HN 0.773 nan 8.190 nan 0.000 0.449 106 S N 1.372 117.106 115.700 0.056 0.000 2.368 106 S HA -0.160 4.312 4.470 0.003 0.000 0.224 106 S C 1.720 176.287 174.600 -0.054 0.000 1.029 106 S CA 1.798 59.999 58.200 0.002 0.000 0.988 106 S CB -0.163 63.048 63.200 0.018 0.000 0.838 106 S HN 0.854 nan 8.310 nan 0.000 0.462 107 K N 0.165 120.473 120.400 -0.153 0.000 2.555 107 K HA -0.001 4.320 4.320 0.003 0.000 0.193 107 K C 0.074 176.636 176.600 -0.063 0.000 1.032 107 K CA 0.890 57.094 56.287 -0.139 0.000 1.004 107 K CB -0.229 32.168 32.500 -0.171 0.000 0.804 107 K HN 0.354 nan 8.250 nan 0.000 0.496 108 Y N 1.211 121.636 120.300 0.208 0.000 2.636 108 Y HA 0.360 4.912 4.550 0.003 0.000 0.260 108 Y C 0.182 176.127 175.900 0.076 0.000 1.177 108 Y CA -1.335 56.881 58.100 0.193 0.000 1.209 108 Y CB 0.136 38.707 38.460 0.184 0.000 1.166 108 Y HN -0.060 nan 8.280 nan 0.000 0.531 109 L N -0.062 121.231 121.223 0.116 0.000 3.858 109 L HA -0.353 3.989 4.340 0.003 0.000 0.425 109 L C 1.349 178.153 176.870 -0.109 0.000 1.177 109 L CA 1.054 55.884 54.840 -0.017 0.000 0.943 109 L CB -2.021 40.032 42.059 -0.010 0.000 1.861 109 L HN 0.626 nan 8.230 nan 0.000 0.985 110 G N -0.916 107.847 108.800 -0.063 0.000 2.155 110 G HA2 -0.332 3.630 3.960 0.003 0.000 0.257 110 G HA3 -0.332 3.630 3.960 0.003 0.000 0.257 110 G C 0.666 175.394 174.900 -0.287 0.000 0.983 110 G CA 0.569 45.591 45.100 -0.131 0.000 0.676 110 G HN 0.462 nan 8.290 nan 0.000 0.528 111 L N -2.119 118.860 121.223 -0.406 0.000 2.575 111 L HA 0.487 4.828 4.340 0.003 0.000 0.228 111 L C 0.642 176.884 176.870 -1.047 0.000 1.075 111 L CA 0.234 54.547 54.840 -0.877 0.000 0.867 111 L CB 0.150 41.439 42.059 -1.283 0.000 1.097 111 L HN 0.159 nan 8.230 nan 0.000 0.485 112 F N -1.650 118.216 119.950 -0.139 0.000 2.629 112 F HA 0.322 4.850 4.527 0.002 0.000 0.316 112 F C 0.743 176.326 175.800 -0.362 0.000 1.081 112 F CA -0.929 56.891 58.000 -0.300 0.000 0.954 112 F CB 1.089 39.791 39.000 -0.496 0.000 1.337 112 F HN -0.315 nan 8.300 nan 0.000 0.474 113 N N 0.044 118.637 118.700 -0.177 0.000 2.395 113 N HA 0.055 4.796 4.740 0.003 0.000 0.175 113 N C -0.581 174.705 175.510 -0.373 0.000 1.029 113 N CA 0.490 53.449 53.050 -0.151 0.000 0.897 113 N CB 0.060 38.501 38.487 -0.077 0.000 0.991 113 N HN 0.711 nan 8.380 nan 0.000 0.441 114 N N -2.830 115.440 118.700 -0.717 0.000 3.243 114 N HA 0.300 5.041 4.740 0.003 0.000 0.280 114 N C -0.364 174.624 175.510 -0.870 0.000 1.545 114 N CA -0.706 51.917 53.050 -0.712 0.000 0.854 114 N CB 0.698 39.044 38.487 -0.235 0.000 1.612 114 N HN -0.329 nan 8.380 nan 0.000 0.577 115 S N -0.841 114.598 115.700 -0.435 0.000 2.402 115 S HA -0.035 4.436 4.470 0.003 0.000 0.229 115 S C 0.224 174.545 174.600 -0.465 0.000 1.021 115 S CA 0.351 58.267 58.200 -0.474 0.000 0.974 115 S CB -1.099 61.998 63.200 -0.173 0.000 0.800 115 S HN 0.538 nan 8.310 nan 0.000 0.484 116 N N 1.363 119.865 118.700 -0.330 0.000 2.236 116 N HA -0.028 4.714 4.740 0.003 0.000 0.238 116 N C -0.435 174.865 175.510 -0.350 0.000 1.244 116 N CA 0.143 53.033 53.050 -0.267 0.000 0.848 116 N CB 0.180 38.556 38.487 -0.186 0.000 1.094 116 N HN 0.038 nan 8.380 nan 0.000 0.448 117 S N 0.398 115.949 115.700 -0.248 0.000 2.438 117 S HA 0.028 4.500 4.470 0.003 0.000 0.227 117 S C -0.654 173.863 174.600 -0.139 0.000 1.265 117 S CA -0.491 57.568 58.200 -0.234 0.000 1.265 117 S CB -0.304 62.791 63.200 -0.175 0.000 0.987 117 S HN 0.487 nan 8.310 nan 0.000 0.502 118 D N 1.740 122.064 120.400 -0.127 0.000 2.472 118 D HA -0.003 4.638 4.640 0.003 0.000 0.248 118 D C 1.239 177.521 176.300 -0.030 0.000 1.174 118 D CA 0.386 54.346 54.000 -0.066 0.000 0.883 118 D CB 0.841 41.608 40.800 -0.055 0.000 1.149 118 D HN 0.218 nan 8.370 nan 0.000 0.488 119 S N 2.407 118.096 115.700 -0.019 0.000 2.462 119 S HA -0.168 4.304 4.470 0.003 0.000 0.243 119 S C 1.600 176.210 174.600 0.017 0.000 1.003 119 S CA 1.471 59.671 58.200 0.001 0.000 0.970 119 S CB -0.022 63.178 63.200 0.000 0.000 0.762 119 S HN 0.446 nan 8.310 nan 0.000 0.510 120 S N 1.670 117.377 115.700 0.011 0.000 2.527 120 S HA 0.117 4.588 4.470 0.003 0.000 0.222 120 S C 1.583 176.201 174.600 0.029 0.000 0.985 120 S CA 0.155 58.367 58.200 0.019 0.000 0.921 120 S CB -0.268 62.938 63.200 0.009 0.000 0.772 120 S HN 0.589 nan 8.310 nan 0.000 0.529 121 N N 1.882 120.607 118.700 0.041 0.000 2.188 121 N HA -0.058 4.684 4.740 0.003 0.000 0.184 121 N C -0.036 175.513 175.510 0.065 0.000 1.018 121 N CA 0.482 53.572 53.050 0.067 0.000 0.858 121 N CB -0.303 38.272 38.487 0.147 0.000 0.989 121 N HN 0.473 nan 8.380 nan 0.000 0.426 122 Q N -0.116 119.725 119.800 0.069 0.000 2.454 122 Q HA -0.177 4.164 4.340 0.003 0.000 0.341 122 Q C -0.963 175.082 176.000 0.075 0.000 1.437 122 Q CA 0.488 56.333 55.803 0.070 0.000 0.935 122 Q CB -1.759 27.017 28.738 0.064 0.000 1.164 122 Q HN 0.453 nan 8.270 nan 0.000 0.373 123 I N 0.534 121.166 120.570 0.102 0.000 2.512 123 I HA 0.391 4.563 4.170 0.003 0.000 0.287 123 I C -0.169 176.026 176.117 0.130 0.000 1.069 123 I CA -1.029 60.337 61.300 0.111 0.000 1.056 123 I CB 2.127 40.181 38.000 0.091 0.000 1.229 123 I HN -0.085 nan 8.210 nan 0.000 0.429 124 V N 5.450 125.429 119.914 0.108 0.000 2.417 124 V HA 0.840 4.961 4.120 0.003 0.000 0.291 124 V C 0.065 176.244 176.094 0.141 0.000 1.024 124 V CA -0.295 62.078 62.300 0.122 0.000 0.861 124 V CB 1.454 33.340 31.823 0.104 0.000 0.985 124 V HN 0.837 nan 8.190 nan 0.000 0.436 125 A N 4.293 127.212 122.820 0.165 0.000 2.515 125 A HA 0.923 5.244 4.320 0.003 0.000 0.296 125 A C -1.346 176.347 177.584 0.181 0.000 1.094 125 A CA -0.615 51.526 52.037 0.173 0.000 0.718 125 A CB 2.284 21.355 19.000 0.117 0.000 1.307 125 A HN 0.591 nan 8.150 nan 0.000 0.408 126 V N 2.366 122.405 119.914 0.209 0.000 2.376 126 V HA 0.362 4.483 4.120 0.003 0.000 0.287 126 V C -0.097 175.954 176.094 -0.072 0.000 1.015 126 V CA -0.388 61.965 62.300 0.088 0.000 0.834 126 V CB 1.139 33.069 31.823 0.179 0.000 1.001 126 V HN 1.008 nan 8.190 nan 0.000 0.428 127 E N 4.305 124.400 120.200 -0.175 0.000 2.248 127 E HA 0.583 4.935 4.350 0.003 0.000 0.272 127 E C -1.504 174.759 176.600 -0.562 0.000 1.008 127 E CA -0.648 55.639 56.400 -0.188 0.000 0.856 127 E CB 1.582 31.286 29.700 0.006 0.000 1.120 127 E HN 0.426 nan 8.360 nan 0.000 0.397 128 F N 1.568 121.480 119.950 -0.064 0.000 2.453 128 F HA 0.202 4.730 4.527 0.003 0.000 0.358 128 F C -0.175 175.701 175.800 0.127 0.000 1.129 128 F CA -0.933 56.964 58.000 -0.173 0.000 1.200 128 F CB 1.018 39.763 39.000 -0.425 0.000 1.431 128 F HN 0.425 nan 8.300 nan 0.000 0.503 129 D N 1.568 122.045 120.400 0.127 0.000 2.325 129 D HA 0.084 4.725 4.640 0.003 0.000 0.251 129 D C 1.147 177.563 176.300 0.193 0.000 1.196 129 D CA 0.293 54.318 54.000 0.042 0.000 0.866 129 D CB 1.456 42.003 40.800 -0.421 0.000 1.101 129 D HN 0.558 nan 8.370 nan 0.000 0.476 130 T N 1.024 115.691 114.554 0.189 0.000 3.022 130 T HA 0.044 4.395 4.350 0.003 0.000 0.250 130 T C 0.492 175.248 174.700 0.094 0.000 1.060 130 T CA -0.066 62.065 62.100 0.052 0.000 1.013 130 T CB -0.020 68.752 68.868 -0.160 0.000 0.982 130 T HN 0.333 nan 8.240 nan 0.000 0.508 131 Y N 2.116 122.433 120.300 0.028 0.000 2.328 131 Y HA 0.495 5.046 4.550 0.002 0.000 0.336 131 Y C -0.505 175.398 175.900 0.004 0.000 0.960 131 Y CA -2.556 55.483 58.100 -0.102 0.000 1.134 131 Y CB 1.167 39.548 38.460 -0.132 0.000 1.166 131 Y HN 0.206 nan 8.280 nan 0.000 0.464 132 F N 2.651 122.354 119.950 -0.411 0.000 2.772 132 F HA 0.698 5.226 4.527 0.002 0.000 0.316 132 F C 0.221 175.831 175.800 -0.316 0.000 1.114 132 F CA -0.801 57.061 58.000 -0.231 0.000 1.191 132 F CB -0.636 38.318 39.000 -0.077 0.000 1.065 132 F HN 0.464 nan 8.300 nan 0.000 0.534 133 A N 0.705 123.016 122.820 -0.849 0.000 2.492 133 A HA 0.178 4.500 4.320 0.003 0.000 0.254 133 A C 0.558 178.126 177.584 -0.026 0.000 1.091 133 A CA -0.104 51.727 52.037 -0.344 0.000 0.768 133 A CB -0.183 18.586 19.000 -0.384 0.000 1.028 133 A HN 0.540 nan 8.150 nan 0.000 0.498 134 H N 1.622 120.624 119.070 -0.112 0.000 2.545 134 H HA -0.043 4.514 4.556 0.003 0.000 0.282 134 H C 2.239 177.497 175.328 -0.116 0.000 1.020 134 H CA 1.553 57.524 56.048 -0.129 0.000 1.243 134 H CB 0.185 29.890 29.762 -0.095 0.000 1.377 134 H HN 0.656 nan 8.280 nan 0.000 0.581 135 S N -0.977 114.755 115.700 0.054 0.000 2.406 135 S HA -0.116 4.356 4.470 0.003 0.000 0.228 135 S C 1.177 175.637 174.600 -0.234 0.000 1.020 135 S CA 1.022 59.195 58.200 -0.045 0.000 0.965 135 S CB 0.019 63.245 63.200 0.043 0.000 0.798 135 S HN 0.462 nan 8.310 nan 0.000 0.488 136 Y N 0.249 120.506 120.300 -0.070 0.000 2.526 136 Y HA 0.358 4.909 4.550 0.002 0.000 0.265 136 Y C -0.107 175.567 175.900 -0.376 0.000 1.092 136 Y CA -0.322 57.691 58.100 -0.145 0.000 1.277 136 Y CB 0.618 38.988 38.460 -0.150 0.000 1.228 136 Y HN 0.175 nan 8.280 nan 0.000 0.507 137 D N 0.467 120.628 120.400 -0.398 0.000 2.749 137 D HA 0.180 4.822 4.640 0.003 0.000 0.338 137 D C -2.036 173.503 176.300 -1.268 0.000 1.236 137 D CA -1.469 51.776 54.000 -1.258 0.000 0.845 137 D CB 0.618 41.002 40.800 -0.693 0.000 1.080 137 D HN 0.072 nan 8.370 nan 0.000 0.497 138 P HA -0.140 nan 4.420 nan 0.000 0.223 138 P C 0.962 177.980 177.300 -0.469 0.000 1.144 138 P CA 0.807 63.588 63.100 -0.531 0.000 0.783 138 P CB -0.062 31.546 31.700 -0.154 0.000 0.771 139 W N -0.692 120.509 121.300 -0.166 0.000 3.139 139 W HA 0.328 4.990 4.660 0.004 0.000 0.260 139 W C -0.222 176.200 176.519 -0.161 0.000 1.312 139 W CA -0.543 56.733 57.345 -0.115 0.000 1.606 139 W CB -1.046 28.394 29.460 -0.034 0.000 1.118 139 W HN -0.267 nan 8.180 nan 0.000 0.675 140 D N 2.892 123.011 120.400 -0.469 0.000 2.264 140 D HA 0.206 4.847 4.640 0.003 0.000 0.249 140 D C -1.864 174.230 176.300 -0.345 0.000 1.070 140 D CA -1.890 51.930 54.000 -0.299 0.000 0.912 140 D CB 1.142 41.840 40.800 -0.171 0.000 1.193 140 D HN -0.158 nan 8.370 nan 0.000 0.427 141 P HA 0.090 nan 4.420 nan 0.000 0.274 141 P C -0.078 176.843 177.300 -0.631 0.000 1.256 141 P CA -0.484 62.272 63.100 -0.573 0.000 0.795 141 P CB 0.788 31.959 31.700 -0.880 0.000 1.038 142 N N 0.706 118.998 118.700 -0.679 0.000 3.259 142 N HA 0.124 4.865 4.740 0.003 0.000 0.308 142 N C -0.759 174.179 175.510 -0.954 0.000 1.334 142 N CA 0.251 53.024 53.050 -0.461 0.000 1.202 142 N CB -0.893 37.525 38.487 -0.115 0.000 1.485 142 N HN 0.406 nan 8.380 nan 0.000 0.549 143 Y N -3.059 116.455 120.300 -1.310 0.000 2.765 143 Y HA 0.347 4.899 4.550 0.002 0.000 0.350 143 Y C -0.435 174.986 175.900 -0.799 0.000 1.196 143 Y CA -1.444 55.778 58.100 -1.463 0.000 1.119 143 Y CB 0.274 38.434 38.460 -0.499 0.000 1.368 143 Y HN -0.207 nan 8.280 nan 0.000 0.463 144 R N 2.426 122.873 120.500 -0.088 0.000 2.623 144 R HA 0.342 4.683 4.340 0.003 0.000 0.271 144 R C -0.376 176.226 176.300 0.502 0.000 1.043 144 R CA 0.175 56.450 56.100 0.292 0.000 1.083 144 R CB 0.085 30.420 30.300 0.058 0.000 0.974 144 R HN 0.906 nan 8.270 nan 0.000 0.436 145 H N 0.137 119.512 119.070 0.509 0.000 3.017 145 H HA 0.409 4.967 4.556 0.002 0.000 0.346 145 H C -1.017 174.567 175.328 0.426 0.000 1.286 145 H CA -1.026 55.325 56.048 0.505 0.000 1.120 145 H CB 1.195 31.189 29.762 0.386 0.000 1.860 145 H HN 0.371 nan 8.280 nan 0.000 0.542 146 I N 1.271 122.017 120.570 0.293 0.000 2.362 146 I HA 0.501 4.672 4.170 0.003 0.000 0.289 146 I C 0.266 176.428 176.117 0.075 0.000 0.994 146 I CA -0.395 60.860 61.300 -0.075 0.000 1.158 146 I CB 1.709 39.583 38.000 -0.210 0.000 1.315 146 I HN 0.769 nan 8.210 nan 0.000 0.451 147 G N 6.504 115.328 108.800 0.040 0.000 2.533 147 G HA2 0.747 4.709 3.960 0.003 0.000 0.304 147 G HA3 0.747 4.709 3.960 0.003 0.000 0.304 147 G C -1.020 173.913 174.900 0.056 0.000 1.263 147 G CA -0.570 44.611 45.100 0.134 0.000 0.964 147 G HN 0.442 nan 8.290 nan 0.000 0.479 148 I N 1.689 122.310 120.570 0.084 0.000 2.312 148 I HA 0.251 4.422 4.170 0.003 0.000 0.290 148 I C -0.874 175.301 176.117 0.095 0.000 1.008 148 I CA -0.674 60.679 61.300 0.088 0.000 1.226 148 I CB 1.580 39.636 38.000 0.093 0.000 1.371 148 I HN 0.237 nan 8.210 nan 0.000 0.468 149 D N 6.228 126.694 120.400 0.110 0.000 2.185 149 D HA 0.487 5.128 4.640 0.003 0.000 0.247 149 D C -0.613 175.752 176.300 0.109 0.000 1.027 149 D CA -0.259 53.804 54.000 0.105 0.000 0.861 149 D CB 2.914 43.811 40.800 0.162 0.000 1.202 149 D HN 0.047 nan 8.370 nan 0.000 0.453 150 V N 3.291 123.242 119.914 0.062 0.000 2.439 150 V HA 0.198 4.320 4.120 0.003 0.000 0.277 150 V C 0.188 176.294 176.094 0.021 0.000 1.008 150 V CA -0.791 61.546 62.300 0.062 0.000 0.846 150 V CB 0.794 32.645 31.823 0.046 0.000 1.031 150 V HN 0.562 nan 8.190 nan 0.000 0.441 151 N N 2.500 121.252 118.700 0.086 0.000 2.863 151 N HA -0.158 4.584 4.740 0.003 0.000 0.245 151 N C 0.295 175.683 175.510 -0.203 0.000 1.001 151 N CA 1.615 54.698 53.050 0.055 0.000 0.901 151 N CB -0.597 37.893 38.487 0.004 0.000 1.124 151 N HN 1.075 nan 8.380 nan 0.000 0.582 152 G N -0.792 107.733 108.800 -0.458 0.000 2.667 152 G HA2 0.524 4.486 3.960 0.003 0.000 0.294 152 G HA3 0.524 4.486 3.960 0.003 0.000 0.294 152 G C 0.487 174.782 174.900 -1.007 0.000 1.467 152 G CA -0.531 43.944 45.100 -1.041 0.000 0.852 152 G HN 0.026 nan 8.290 nan 0.000 0.521 153 I N -0.091 119.725 120.570 -1.257 0.000 2.756 153 I HA 0.074 4.246 4.170 0.003 0.000 0.262 153 I C 1.278 177.108 176.117 -0.479 0.000 1.225 153 I CA 0.663 61.594 61.300 -0.615 0.000 1.472 153 I CB 0.076 37.731 38.000 -0.574 0.000 1.094 153 I HN 0.581 nan 8.210 nan 0.000 0.454 154 E N 1.096 121.003 120.200 -0.488 0.000 1.865 154 E HA 0.113 4.465 4.350 0.003 0.000 0.269 154 E C -0.169 176.395 176.600 -0.060 0.000 1.177 154 E CA -0.234 56.043 56.400 -0.206 0.000 0.932 154 E CB 0.168 29.783 29.700 -0.142 0.000 1.066 154 E HN 0.273 nan 8.360 nan 0.000 0.405 155 S N 4.425 120.151 115.700 0.043 0.000 2.702 155 S HA -0.110 4.362 4.470 0.003 0.000 0.314 155 S C 1.455 176.086 174.600 0.051 0.000 1.244 155 S CA 0.045 58.289 58.200 0.073 0.000 1.058 155 S CB 0.138 63.425 63.200 0.145 0.000 0.783 155 S HN 0.684 nan 8.310 nan 0.000 0.503 156 I N -0.823 119.773 120.570 0.043 0.000 3.291 156 I HA 0.276 4.447 4.170 0.003 0.000 0.279 156 I C 0.517 176.666 176.117 0.054 0.000 1.294 156 I CA 0.674 61.997 61.300 0.038 0.000 1.428 156 I CB -0.062 37.959 38.000 0.035 0.000 1.070 156 I HN 0.429 nan 8.210 nan 0.000 0.478 157 K N 0.947 121.390 120.400 0.071 0.000 2.600 157 K HA 0.370 4.691 4.320 0.003 0.000 0.262 157 K C -0.837 175.827 176.600 0.107 0.000 0.935 157 K CA -0.162 56.173 56.287 0.081 0.000 0.866 157 K CB 1.550 34.095 32.500 0.074 0.000 1.354 157 K HN 0.299 nan 8.250 nan 0.000 0.419 158 T N -1.169 113.459 114.554 0.123 0.000 2.812 158 T HA 0.773 5.125 4.350 0.003 0.000 0.294 158 T C -1.401 173.417 174.700 0.196 0.000 1.159 158 T CA -0.774 61.432 62.100 0.176 0.000 1.008 158 T CB 1.739 70.719 68.868 0.186 0.000 1.289 158 T HN 0.381 nan 8.240 nan 0.000 0.514 159 V N 0.101 120.169 119.914 0.257 0.000 3.012 159 V HA 0.556 4.677 4.120 0.003 0.000 0.307 159 V C -1.028 175.255 176.094 0.315 0.000 1.166 159 V CA -0.861 61.586 62.300 0.245 0.000 0.974 159 V CB 2.119 34.075 31.823 0.220 0.000 1.040 159 V HN 1.228 nan 8.190 nan 0.000 0.428 160 Q N 3.687 123.576 119.800 0.148 0.000 2.313 160 Q HA 0.196 4.537 4.340 0.003 0.000 0.266 160 Q C -1.509 174.601 176.000 0.184 0.000 0.989 160 Q CA -0.146 55.643 55.803 -0.024 0.000 0.890 160 Q CB 0.758 29.184 28.738 -0.519 0.000 1.200 160 Q HN 0.707 nan 8.270 nan 0.000 0.396 161 W N 5.821 127.082 121.300 -0.065 0.000 2.471 161 W HA 0.330 4.992 4.660 0.003 0.000 0.318 161 W C -1.468 174.868 176.519 -0.305 0.000 1.034 161 W CA -1.224 55.864 57.345 -0.428 0.000 1.224 161 W CB 1.244 30.608 29.460 -0.160 0.000 1.335 161 W HN 0.559 nan 8.180 nan 0.000 0.452 162 D N 6.318 126.347 120.400 -0.618 0.000 2.522 162 D HA -0.002 4.640 4.640 0.003 0.000 0.218 162 D C -0.085 176.038 176.300 -0.295 0.000 1.149 162 D CA -0.072 53.777 54.000 -0.252 0.000 0.981 162 D CB -0.313 40.575 40.800 0.147 0.000 1.041 162 D HN 0.491 nan 8.370 nan 0.000 0.518 163 W N 2.965 123.716 121.300 -0.916 0.000 2.293 163 W HA 0.046 4.708 4.660 0.003 0.000 0.342 163 W C -0.600 175.710 176.519 -0.348 0.000 1.274 163 W CA -0.049 56.852 57.345 -0.740 0.000 1.290 163 W CB 0.333 29.198 29.460 -0.992 0.000 1.176 163 W HN 0.195 nan 8.180 nan 0.000 0.570 164 I N 6.864 126.813 120.570 -1.034 0.000 2.382 164 I HA -0.005 4.167 4.170 0.003 0.000 0.285 164 I C 0.112 175.417 176.117 -1.352 0.000 1.007 164 I CA -1.088 59.510 61.300 -1.170 0.000 1.142 164 I CB 0.891 38.226 38.000 -1.110 0.000 1.289 164 I HN 0.425 nan 8.210 nan 0.000 0.453 165 N N 5.232 122.961 118.700 -1.618 0.000 2.394 165 N HA 0.007 4.749 4.740 0.003 0.000 0.277 165 N C 1.074 176.373 175.510 -0.352 0.000 1.346 165 N CA 1.636 54.069 53.050 -1.028 0.000 0.910 165 N CB 0.405 38.449 38.487 -0.739 0.000 1.201 165 N HN 0.910 nan 8.380 nan 0.000 0.488 166 G N 1.811 110.577 108.800 -0.056 0.000 2.179 166 G HA2 -0.202 3.760 3.960 0.003 0.000 0.260 166 G HA3 -0.202 3.760 3.960 0.003 0.000 0.260 166 G C 0.498 175.394 174.900 -0.007 0.000 0.977 166 G CA 0.209 45.318 45.100 0.015 0.000 0.641 166 G HN 0.920 nan 8.290 nan 0.000 0.533 167 G N -0.557 108.190 108.800 -0.088 0.000 2.432 167 G HA2 0.562 4.523 3.960 0.003 0.000 0.257 167 G HA3 0.562 4.523 3.960 0.003 0.000 0.257 167 G C 0.200 175.204 174.900 0.173 0.000 1.238 167 G CA 0.212 45.283 45.100 -0.048 0.000 0.838 167 G HN 0.924 nan 8.290 nan 0.000 0.547 168 V N 1.695 121.707 119.914 0.164 0.000 2.455 168 V HA 0.485 4.607 4.120 0.003 0.000 0.273 168 V C 0.839 177.018 176.094 0.141 0.000 1.045 168 V CA -0.294 62.086 62.300 0.134 0.000 0.976 168 V CB 0.585 32.466 31.823 0.098 0.000 0.993 168 V HN 0.974 nan 8.190 nan 0.000 0.475 169 A N 5.428 128.157 122.820 -0.152 0.000 2.324 169 A HA 0.800 5.122 4.320 0.003 0.000 0.330 169 A C -0.980 176.381 177.584 -0.372 0.000 1.165 169 A CA -0.468 51.274 52.037 -0.493 0.000 0.813 169 A CB 0.826 19.113 19.000 -1.189 0.000 1.197 169 A HN 0.788 nan 8.150 nan 0.000 0.484 170 F N 2.399 122.122 119.950 -0.378 0.000 2.427 170 F HA 0.647 5.176 4.527 0.003 0.000 0.348 170 F C 0.071 175.686 175.800 -0.309 0.000 1.125 170 F CA -0.293 57.547 58.000 -0.267 0.000 0.989 170 F CB 1.080 39.995 39.000 -0.142 0.000 1.165 170 F HN 0.733 nan 8.300 nan 0.000 0.442 171 A N 3.814 126.000 122.820 -1.057 0.000 2.365 171 A HA 0.756 5.078 4.320 0.003 0.000 0.318 171 A C -0.649 176.311 177.584 -1.039 0.000 1.091 171 A CA -0.360 51.146 52.037 -0.886 0.000 0.763 171 A CB 1.297 19.897 19.000 -0.667 0.000 1.248 171 A HN 0.778 nan 8.150 nan 0.000 0.442 172 T N -0.441 113.773 114.554 -0.567 0.000 2.876 172 T HA 0.756 5.107 4.350 0.003 0.000 0.289 172 T C -0.747 173.886 174.700 -0.113 0.000 1.014 172 T CA -0.446 61.446 62.100 -0.346 0.000 0.986 172 T CB 0.782 69.516 68.868 -0.224 0.000 1.021 172 T HN 0.467 nan 8.240 nan 0.000 0.458 173 I N 2.439 122.999 120.570 -0.017 0.000 2.466 173 I HA 0.457 4.628 4.170 0.003 0.000 0.289 173 I C -0.345 175.818 176.117 0.077 0.000 1.026 173 I CA -0.685 60.666 61.300 0.085 0.000 1.078 173 I CB 2.477 40.582 38.000 0.175 0.000 1.249 173 I HN 0.728 nan 8.210 nan 0.000 0.429 174 T N 4.754 119.306 114.554 -0.004 0.000 2.861 174 T HA 0.367 4.719 4.350 0.003 0.000 0.287 174 T C -1.353 173.201 174.700 -0.244 0.000 1.003 174 T CA -0.510 61.508 62.100 -0.136 0.000 0.977 174 T CB 1.397 70.206 68.868 -0.099 0.000 0.996 174 T HN 0.291 nan 8.240 nan 0.000 0.448 175 Y N 3.489 123.357 120.300 -0.720 0.000 2.334 175 Y HA 0.566 5.117 4.550 0.002 0.000 0.336 175 Y C -1.061 174.620 175.900 -0.365 0.000 0.960 175 Y CA -1.503 56.215 58.100 -0.637 0.000 1.164 175 Y CB 0.658 38.461 38.460 -1.095 0.000 1.155 175 Y HN 0.528 nan 8.280 nan 0.000 0.478 176 L N 7.756 128.534 121.223 -0.742 0.000 2.315 176 L HA 0.377 4.719 4.340 0.003 0.000 0.278 176 L C 1.311 177.691 176.870 -0.817 0.000 1.088 176 L CA -0.226 54.272 54.840 -0.571 0.000 0.899 176 L CB 0.663 42.523 42.059 -0.332 0.000 1.277 176 L HN 0.950 nan 8.230 nan 0.000 0.431 177 A N 5.114 127.502 122.820 -0.720 0.000 1.869 177 A HA -0.145 4.176 4.320 0.003 0.000 0.218 177 A C -0.222 177.213 177.584 -0.249 0.000 1.203 177 A CA 1.812 53.584 52.037 -0.441 0.000 0.638 177 A CB -1.510 17.461 19.000 -0.048 0.000 0.831 177 A HN 0.597 nan 8.150 nan 0.000 0.450 178 P HA -0.111 nan 4.420 nan 0.000 0.220 178 P C 0.172 177.400 177.300 -0.120 0.000 1.144 178 P CA 1.611 64.644 63.100 -0.113 0.000 0.800 178 P CB -0.239 31.404 31.700 -0.095 0.000 0.772 179 N N -1.730 116.862 118.700 -0.179 0.000 2.187 179 N HA 0.124 4.866 4.740 0.003 0.000 0.212 179 N C -0.422 175.003 175.510 -0.140 0.000 1.152 179 N CA -0.262 52.704 53.050 -0.140 0.000 0.872 179 N CB -0.167 38.239 38.487 -0.134 0.000 1.025 179 N HN -0.105 nan 8.380 nan 0.000 0.514 180 K N 0.321 120.605 120.400 -0.194 0.000 3.311 180 K HA -0.169 4.152 4.320 0.003 0.000 0.270 180 K C -0.910 175.674 176.600 -0.026 0.000 0.927 180 K CA 0.623 56.870 56.287 -0.067 0.000 0.706 180 K CB -2.070 30.454 32.500 0.041 0.000 1.418 180 K HN 0.148 nan 8.250 nan 0.000 0.459 181 T N 1.081 115.530 114.554 -0.175 0.000 2.840 181 T HA 0.446 4.797 4.350 0.003 0.000 0.287 181 T C -0.927 173.765 174.700 -0.013 0.000 0.991 181 T CA -0.790 61.275 62.100 -0.058 0.000 0.964 181 T CB 1.316 70.130 68.868 -0.089 0.000 0.954 181 T HN 0.225 nan 8.240 nan 0.000 0.438 182 L N 5.836 127.142 121.223 0.139 0.000 2.287 182 L HA 0.736 5.077 4.340 0.003 0.000 0.287 182 L C -0.686 176.237 176.870 0.089 0.000 1.022 182 L CA -0.696 54.252 54.840 0.181 0.000 0.814 182 L CB 0.572 42.777 42.059 0.243 0.000 1.217 182 L HN 0.733 nan 8.230 nan 0.000 0.420 183 I N 4.160 124.758 120.570 0.046 0.000 2.530 183 I HA 0.905 5.076 4.170 0.003 0.000 0.297 183 I C -0.995 175.153 176.117 0.052 0.000 1.011 183 I CA -0.485 60.838 61.300 0.038 0.000 1.107 183 I CB 1.886 39.889 38.000 0.006 0.000 1.285 183 I HN 0.782 nan 8.210 nan 0.000 0.436 184 A N 4.839 127.694 122.820 0.059 0.000 2.365 184 A HA 0.793 5.114 4.320 0.003 0.000 0.318 184 A C -0.874 176.743 177.584 0.055 0.000 1.091 184 A CA -0.539 51.536 52.037 0.063 0.000 0.763 184 A CB 1.750 20.781 19.000 0.052 0.000 1.248 184 A HN 0.735 nan 8.150 nan 0.000 0.442 185 S N 0.878 116.605 115.700 0.045 0.000 2.536 185 S HA 0.744 5.216 4.470 0.003 0.000 0.271 185 S C -1.650 172.966 174.600 0.025 0.000 1.134 185 S CA -0.451 57.777 58.200 0.046 0.000 0.897 185 S CB 1.091 64.303 63.200 0.020 0.000 1.094 185 S HN 1.137 nan 8.310 nan 0.000 0.473 186 L N 4.318 125.593 121.223 0.087 0.000 2.422 186 L HA 0.894 5.235 4.340 0.003 0.000 0.264 186 L C -1.743 175.175 176.870 0.080 0.000 0.984 186 L CA -0.525 54.337 54.840 0.037 0.000 0.819 186 L CB 1.937 44.036 42.059 0.066 0.000 1.330 186 L HN 0.562 nan 8.230 nan 0.000 0.410 187 V N 3.470 123.373 119.914 -0.019 0.000 2.841 187 V HA 0.391 4.513 4.120 0.003 0.000 0.310 187 V C -1.431 174.647 176.094 -0.026 0.000 1.090 187 V CA -0.497 61.825 62.300 0.036 0.000 0.930 187 V CB 2.072 33.959 31.823 0.106 0.000 1.014 187 V HN 0.564 nan 8.190 nan 0.000 0.425 188 Y N 4.111 124.511 120.300 0.166 0.000 2.587 188 Y HA 0.314 4.866 4.550 0.003 0.000 0.328 188 Y C -1.740 174.198 175.900 0.065 0.000 0.980 188 Y CA -1.895 56.279 58.100 0.123 0.000 1.272 188 Y CB 1.927 40.487 38.460 0.168 0.000 1.094 188 Y HN 0.511 nan 8.280 nan 0.000 0.503 189 P HA -0.245 nan 4.420 nan 0.000 0.218 189 P C 1.477 178.823 177.300 0.076 0.000 1.146 189 P CA 2.002 65.154 63.100 0.087 0.000 0.820 189 P CB 0.262 31.985 31.700 0.039 0.000 0.778 190 S N -1.988 113.770 115.700 0.097 0.000 2.406 190 S HA -0.081 4.390 4.470 0.003 0.000 0.228 190 S C 1.813 176.429 174.600 0.027 0.000 1.020 190 S CA 1.290 59.515 58.200 0.042 0.000 0.965 190 S CB -0.848 62.360 63.200 0.014 0.000 0.798 190 S HN 0.088 nan 8.310 nan 0.000 0.488 191 N N 0.201 118.938 118.700 0.060 0.000 2.197 191 N HA 0.131 4.873 4.740 0.003 0.000 0.201 191 N C -0.424 175.120 175.510 0.056 0.000 1.148 191 N CA 0.069 53.144 53.050 0.041 0.000 0.883 191 N CB 0.082 38.588 38.487 0.032 0.000 1.012 191 N HN 0.085 nan 8.380 nan 0.000 0.507 192 Q N -0.103 119.742 119.800 0.075 0.000 2.475 192 Q HA -0.148 4.194 4.340 0.003 0.000 0.280 192 Q C -0.767 175.247 176.000 0.024 0.000 1.234 192 Q CA 1.161 56.991 55.803 0.044 0.000 0.873 192 Q CB -2.982 25.765 28.738 0.015 0.000 1.256 192 Q HN 0.590 nan 8.270 nan 0.000 0.475 193 T N -2.456 112.140 114.554 0.070 0.000 2.907 193 T HA 0.742 5.094 4.350 0.003 0.000 0.284 193 T C 0.367 174.935 174.700 -0.221 0.000 1.004 193 T CA -0.434 61.638 62.100 -0.047 0.000 1.063 193 T CB 2.407 71.359 68.868 0.141 0.000 0.992 193 T HN 0.073 nan 8.240 nan 0.000 0.483 194 T N 1.759 115.955 114.554 -0.597 0.000 2.906 194 T HA 0.711 5.062 4.350 0.003 0.000 0.295 194 T C -1.394 172.678 174.700 -1.047 0.000 1.061 194 T CA -0.527 61.234 62.100 -0.565 0.000 1.000 194 T CB 0.911 69.641 68.868 -0.228 0.000 1.103 194 T HN 0.577 nan 8.240 nan 0.000 0.486 195 F N 0.979 120.996 119.950 0.112 0.000 2.608 195 F HA 0.696 5.224 4.527 0.002 0.000 0.309 195 F C 0.103 175.948 175.800 0.074 0.000 1.103 195 F CA -0.786 57.288 58.000 0.123 0.000 0.954 195 F CB 2.307 41.426 39.000 0.199 0.000 1.267 195 F HN 0.665 nan 8.300 nan 0.000 0.444 196 S N 0.630 116.458 115.700 0.213 0.000 2.547 196 S HA 0.964 5.436 4.470 0.003 0.000 0.270 196 S C -1.575 173.095 174.600 0.117 0.000 1.150 196 S CA -0.869 57.408 58.200 0.130 0.000 0.850 196 S CB 1.856 65.100 63.200 0.073 0.000 1.118 196 S HN 0.800 nan 8.310 nan 0.000 0.461 197 V N -1.177 118.791 119.914 0.089 0.000 3.120 197 V HA 1.021 5.142 4.120 0.003 0.000 0.303 197 V C -0.339 175.793 176.094 0.064 0.000 1.238 197 V CA -0.590 61.759 62.300 0.082 0.000 1.008 197 V CB 1.091 32.968 31.823 0.089 0.000 1.064 197 V HN 1.703 nan 8.190 nan 0.000 0.434 198 A N 1.365 124.221 122.820 0.060 0.000 2.539 198 A HA 1.103 5.424 4.320 0.003 0.000 0.296 198 A C -0.535 177.083 177.584 0.057 0.000 1.073 198 A CA -0.185 51.883 52.037 0.052 0.000 0.700 198 A CB 2.027 21.047 19.000 0.033 0.000 1.296 198 A HN 2.536 nan 8.150 nan 0.000 0.405 199 A N 0.117 122.975 122.820 0.062 0.000 2.604 199 A HA 0.769 5.090 4.320 0.003 0.000 0.295 199 A C -0.320 177.306 177.584 0.071 0.000 1.067 199 A CA 0.044 52.120 52.037 0.064 0.000 0.683 199 A CB 1.109 20.154 19.000 0.074 0.000 1.281 199 A HN 1.778 nan 8.150 nan 0.000 0.407 200 S N 0.163 115.899 115.700 0.060 0.000 2.505 200 S HA 0.580 5.051 4.470 0.003 0.000 0.276 200 S C -0.632 174.023 174.600 0.092 0.000 1.274 200 S CA -0.119 58.119 58.200 0.064 0.000 1.053 200 S CB -0.110 63.114 63.200 0.041 0.000 0.919 200 S HN 1.218 nan 8.310 nan 0.000 0.490 201 V N 5.004 125.003 119.914 0.142 0.000 2.711 201 V HA 0.370 4.492 4.120 0.003 0.000 0.304 201 V C -0.936 175.289 176.094 0.218 0.000 1.097 201 V CA -0.967 61.430 62.300 0.162 0.000 0.906 201 V CB 2.157 34.084 31.823 0.174 0.000 1.015 201 V HN 0.836 nan 8.190 nan 0.000 0.427 202 D N 4.064 124.546 120.400 0.136 0.000 2.477 202 D HA 0.369 5.011 4.640 0.003 0.000 0.239 202 D C 1.124 177.480 176.300 0.093 0.000 1.102 202 D CA -0.278 53.802 54.000 0.134 0.000 0.901 202 D CB 1.326 42.162 40.800 0.060 0.000 1.026 202 D HN 0.473 nan 8.370 nan 0.000 0.515 203 L N 2.690 123.972 121.223 0.098 0.000 2.129 203 L HA -0.238 4.104 4.340 0.003 0.000 0.212 203 L C 2.259 179.199 176.870 0.118 0.000 1.087 203 L CA 1.150 56.021 54.840 0.051 0.000 0.757 203 L CB -0.279 41.752 42.059 -0.046 0.000 0.896 203 L HN 0.286 nan 8.230 nan 0.000 0.434 204 K N 0.202 120.616 120.400 0.024 0.000 2.103 204 K HA -0.208 4.114 4.320 0.003 0.000 0.207 204 K C 1.853 178.339 176.600 -0.190 0.000 1.048 204 K CA 1.529 57.648 56.287 -0.280 0.000 0.930 204 K CB -0.176 32.096 32.500 -0.381 0.000 0.716 204 K HN 0.445 nan 8.250 nan 0.000 0.444 205 E N 0.109 120.268 120.200 -0.068 0.000 2.230 205 E HA -0.065 4.287 4.350 0.003 0.000 0.192 205 E C 1.627 178.242 176.600 0.025 0.000 0.987 205 E CA 0.596 56.975 56.400 -0.034 0.000 0.841 205 E CB 0.156 29.845 29.700 -0.019 0.000 0.783 205 E HN 0.202 nan 8.360 nan 0.000 0.481 206 I N 0.067 120.673 120.570 0.060 0.000 2.685 206 I HA 0.001 4.173 4.170 0.003 0.000 0.251 206 I C 0.732 176.919 176.117 0.117 0.000 1.102 206 I CA 0.478 61.825 61.300 0.077 0.000 1.442 206 I CB 0.202 38.242 38.000 0.066 0.000 1.194 206 I HN -0.100 nan 8.210 nan 0.000 0.448 207 L N 1.968 123.291 121.223 0.166 0.000 2.375 207 L HA 0.420 4.762 4.340 0.003 0.000 0.268 207 L C -2.221 174.838 176.870 0.315 0.000 1.058 207 L CA -1.921 53.030 54.840 0.184 0.000 0.803 207 L CB 0.352 42.486 42.059 0.125 0.000 1.212 207 L HN -0.088 nan 8.230 nan 0.000 0.451 208 P HA 0.043 nan 4.420 nan 0.000 0.276 208 P C 0.137 177.248 177.300 -0.314 0.000 1.261 208 P CA -0.411 62.763 63.100 0.123 0.000 0.800 208 P CB 0.923 32.658 31.700 0.058 0.000 1.066 209 E N 0.219 119.869 120.200 -0.916 0.000 2.097 209 E HA -0.168 4.184 4.350 0.003 0.000 0.196 209 E C -0.374 175.599 176.600 -1.045 0.000 1.000 209 E CA 1.196 56.535 56.400 -1.768 0.000 0.804 209 E CB -0.053 28.674 29.700 -1.621 0.000 0.740 209 E HN 0.403 nan 8.360 nan 0.000 0.454 210 W N 0.047 121.102 121.300 -0.409 0.000 2.606 210 W HA 0.457 5.118 4.660 0.002 0.000 0.332 210 W C -0.674 175.734 176.519 -0.185 0.000 1.052 210 W CA -0.839 56.357 57.345 -0.248 0.000 1.223 210 W CB 1.779 31.128 29.460 -0.186 0.000 1.383 210 W HN -0.125 nan 8.180 nan 0.000 0.524 211 V N -0.151 119.822 119.914 0.098 0.000 3.216 211 V HA 0.650 4.771 4.120 0.003 0.000 0.302 211 V C -1.040 175.025 176.094 -0.048 0.000 1.286 211 V CA -1.751 60.543 62.300 -0.011 0.000 1.048 211 V CB 1.988 33.766 31.823 -0.075 0.000 1.081 211 V HN 0.642 nan 8.190 nan 0.000 0.442 212 R N 0.456 120.875 120.500 -0.134 0.000 2.664 212 R HA 0.876 5.217 4.340 0.003 0.000 0.286 212 R C -1.457 174.624 176.300 -0.364 0.000 0.967 212 R CA -0.635 55.351 56.100 -0.191 0.000 0.933 212 R CB 2.128 32.324 30.300 -0.173 0.000 1.146 212 R HN 0.782 nan 8.270 nan 0.000 0.468 213 V N 2.160 121.842 119.914 -0.387 0.000 2.715 213 V HA 0.911 5.033 4.120 0.003 0.000 0.310 213 V C -0.100 175.686 176.094 -0.513 0.000 1.054 213 V CA 0.281 62.227 62.300 -0.591 0.000 0.928 213 V CB 1.714 33.178 31.823 -0.598 0.000 1.007 213 V HN 1.009 nan 8.190 nan 0.000 0.437 214 G N 4.125 112.322 108.800 -1.005 0.000 2.392 214 G HA2 0.384 4.346 3.960 0.003 0.000 0.260 214 G HA3 0.384 4.346 3.960 0.003 0.000 0.260 214 G C -1.861 172.274 174.900 -1.275 0.000 1.226 214 G CA -0.545 43.977 45.100 -0.964 0.000 0.913 214 G HN 0.567 nan 8.290 nan 0.000 0.483 215 F N 0.249 119.976 119.950 -0.372 0.000 2.561 215 F HA 0.846 5.375 4.527 0.003 0.000 0.321 215 F C 0.520 176.305 175.800 -0.024 0.000 1.065 215 F CA -0.761 57.115 58.000 -0.206 0.000 0.934 215 F CB 2.610 41.373 39.000 -0.394 0.000 1.215 215 F HN 0.511 nan 8.300 nan 0.000 0.471 216 S N 1.126 116.889 115.700 0.105 0.000 2.540 216 S HA 0.934 5.406 4.470 0.003 0.000 0.275 216 S C -1.370 173.152 174.600 -0.131 0.000 1.123 216 S CA -0.249 57.893 58.200 -0.097 0.000 0.907 216 S CB 1.450 64.412 63.200 -0.397 0.000 1.081 216 S HN 1.130 nan 8.310 nan 0.000 0.476 217 A N 1.942 124.658 122.820 -0.174 0.000 2.612 217 A HA 0.971 5.293 4.320 0.003 0.000 0.293 217 A C -1.053 176.375 177.584 -0.260 0.000 1.075 217 A CA -0.211 51.641 52.037 -0.310 0.000 0.680 217 A CB 1.093 19.837 19.000 -0.428 0.000 1.279 217 A HN 1.775 nan 8.150 nan 0.000 0.411 218 A N 0.050 122.668 122.820 -0.337 0.000 2.572 218 A HA 0.889 5.210 4.320 0.003 0.000 0.295 218 A C -0.526 177.018 177.584 -0.066 0.000 1.072 218 A CA -0.321 51.630 52.037 -0.142 0.000 0.691 218 A CB 1.547 20.497 19.000 -0.082 0.000 1.291 218 A HN 1.125 nan 8.150 nan 0.000 0.404 219 T N 0.209 114.760 114.554 -0.004 0.000 2.885 219 T HA 0.685 5.037 4.350 0.003 0.000 0.285 219 T C 0.742 175.326 174.700 -0.193 0.000 1.019 219 T CA 0.421 62.506 62.100 -0.024 0.000 1.010 219 T CB 1.698 70.559 68.868 -0.011 0.000 1.022 219 T HN 1.214 nan 8.240 nan 0.000 0.466 220 G N 0.673 109.270 108.800 -0.338 0.000 3.306 220 G HA2 0.321 4.282 3.960 0.003 0.000 0.202 220 G HA3 0.321 4.282 3.960 0.003 0.000 0.202 220 G C -0.720 173.497 174.900 -1.138 0.000 1.673 220 G CA -0.299 44.425 45.100 -0.627 0.000 0.776 220 G HN 0.608 nan 8.290 nan 0.000 0.740 221 Y N 3.952 123.787 120.300 -0.775 0.000 2.620 221 Y HA 0.179 4.731 4.550 0.002 0.000 0.330 221 Y C -0.627 175.050 175.900 -0.372 0.000 1.186 221 Y CA -1.362 56.428 58.100 -0.517 0.000 1.467 221 Y CB 1.273 39.566 38.460 -0.277 0.000 1.262 221 Y HN 0.145 nan 8.280 nan 0.000 0.550 222 P HA -0.272 nan 4.420 nan 0.000 0.216 222 P C 1.047 178.178 177.300 -0.282 0.000 1.154 222 P CA 2.774 65.580 63.100 -0.490 0.000 0.865 222 P CB -0.229 31.174 31.700 -0.495 0.000 0.789 223 T N -3.832 110.597 114.554 -0.207 0.000 3.160 223 T HA 0.044 4.396 4.350 0.003 0.000 0.257 223 T C 1.157 175.879 174.700 0.038 0.000 1.147 223 T CA 0.517 62.620 62.100 0.005 0.000 1.064 223 T CB -0.546 68.413 68.868 0.152 0.000 0.949 223 T HN 0.266 nan 8.240 nan 0.000 0.526 224 E N 0.931 121.137 120.200 0.010 0.000 2.660 224 E HA 0.233 4.585 4.350 0.003 0.000 0.216 224 E C 0.332 176.899 176.600 -0.055 0.000 0.986 224 E CA -0.362 56.038 56.400 0.000 0.000 1.037 224 E CB 1.132 30.851 29.700 0.031 0.000 1.041 224 E HN 0.563 nan 8.360 nan 0.000 0.480 225 V N 0.834 120.695 119.914 -0.088 0.000 2.901 225 V HA 0.127 4.248 4.120 0.003 0.000 0.307 225 V C -0.031 176.014 176.094 -0.080 0.000 1.084 225 V CA -0.189 62.051 62.300 -0.101 0.000 1.184 225 V CB 0.492 32.248 31.823 -0.113 0.000 0.941 225 V HN 0.243 nan 8.190 nan 0.000 0.493 226 E N 2.074 122.198 120.200 -0.126 0.000 2.433 226 E HA 0.621 4.972 4.350 0.003 0.000 0.278 226 E C -0.721 175.664 176.600 -0.358 0.000 0.976 226 E CA -0.740 55.556 56.400 -0.174 0.000 0.793 226 E CB 1.827 31.406 29.700 -0.201 0.000 1.311 226 E HN 0.835 nan 8.360 nan 0.000 0.460 227 T N -1.150 113.236 114.554 -0.281 0.000 2.899 227 T HA 0.352 4.704 4.350 0.003 0.000 0.284 227 T C -0.172 174.219 174.700 -0.515 0.000 1.004 227 T CA -0.661 61.264 62.100 -0.292 0.000 1.043 227 T CB 0.671 69.502 68.868 -0.061 0.000 1.013 227 T HN 0.537 nan 8.240 nan 0.000 0.518 228 H N 1.151 120.248 119.070 0.044 0.000 2.429 228 H HA 0.320 4.878 4.556 0.003 0.000 0.231 228 H C -1.077 174.238 175.328 -0.021 0.000 1.416 228 H CA -0.680 55.375 56.048 0.012 0.000 1.443 228 H CB 0.176 29.913 29.762 -0.041 0.000 1.591 228 H HN 0.638 nan 8.280 nan 0.000 0.507 229 D N 1.801 122.263 120.400 0.104 0.000 2.193 229 D HA 0.254 4.896 4.640 0.003 0.000 0.244 229 D C 0.370 176.719 176.300 0.081 0.000 1.064 229 D CA -0.502 53.536 54.000 0.064 0.000 0.845 229 D CB 3.096 43.949 40.800 0.088 0.000 1.148 229 D HN 0.061 nan 8.370 nan 0.000 0.464 230 V N 3.201 123.085 119.914 -0.051 0.000 2.435 230 V HA 0.224 4.345 4.120 0.003 0.000 0.290 230 V C 1.237 177.459 176.094 0.214 0.000 1.030 230 V CA -0.498 61.786 62.300 -0.027 0.000 0.881 230 V CB 1.752 33.286 31.823 -0.482 0.000 0.983 230 V HN 0.466 nan 8.190 nan 0.000 0.445 231 L N 2.221 123.657 121.223 0.355 0.000 2.388 231 L HA 0.299 4.640 4.340 0.003 0.000 0.209 231 L C 0.659 177.806 176.870 0.461 0.000 1.061 231 L CA 0.522 55.612 54.840 0.416 0.000 0.834 231 L CB 0.270 42.489 42.059 0.267 0.000 1.029 231 L HN 0.645 nan 8.230 nan 0.000 0.473 232 S N -1.639 114.334 115.700 0.454 0.000 2.627 232 S HA 0.604 5.076 4.470 0.003 0.000 0.283 232 S C -1.982 172.984 174.600 0.610 0.000 1.127 232 S CA -0.495 57.922 58.200 0.361 0.000 0.863 232 S CB 2.688 66.064 63.200 0.293 0.000 1.121 232 S HN 0.208 nan 8.310 nan 0.000 0.479 233 W N 2.094 123.567 121.300 0.289 0.000 4.000 233 W HA 0.547 5.208 4.660 0.002 0.000 0.302 233 W C -1.547 175.131 176.519 0.264 0.000 1.206 233 W CA -0.638 56.964 57.345 0.428 0.000 1.286 233 W CB 0.847 30.704 29.460 0.662 0.000 1.234 233 W HN 0.810 nan 8.180 nan 0.000 0.477 234 S N 4.742 120.582 115.700 0.234 0.000 2.538 234 S HA 0.863 5.334 4.470 0.003 0.000 0.288 234 S C -1.580 172.813 174.600 -0.345 0.000 1.108 234 S CA -0.606 57.488 58.200 -0.178 0.000 0.971 234 S CB 2.403 65.587 63.200 -0.027 0.000 1.041 234 S HN 0.580 nan 8.310 nan 0.000 0.483 235 F N 1.331 120.671 119.950 -1.017 0.000 2.569 235 F HA 0.719 5.247 4.527 0.002 0.000 0.312 235 F C -0.999 174.402 175.800 -0.664 0.000 1.109 235 F CA 0.027 57.487 58.000 -0.900 0.000 0.919 235 F CB 2.308 40.423 39.000 -1.476 0.000 1.211 235 F HN 0.735 nan 8.300 nan 0.000 0.446 236 T N 3.416 117.381 114.554 -0.982 0.000 2.971 236 T HA 0.555 4.906 4.350 0.003 0.000 0.304 236 T C -1.332 173.013 174.700 -0.592 0.000 1.038 236 T CA -0.842 60.922 62.100 -0.560 0.000 1.007 236 T CB 1.480 70.172 68.868 -0.294 0.000 1.055 236 T HN 0.676 nan 8.240 nan 0.000 0.451 237 S N 1.296 116.841 115.700 -0.258 0.000 2.541 237 S HA 0.837 5.309 4.470 0.003 0.000 0.280 237 S C -0.884 173.735 174.600 0.032 0.000 1.112 237 S CA -0.797 57.377 58.200 -0.043 0.000 0.925 237 S CB 2.324 65.614 63.200 0.151 0.000 1.067 237 S HN 0.627 nan 8.310 nan 0.000 0.479 238 T N 2.913 117.500 114.554 0.056 0.000 2.949 238 T HA 0.551 4.903 4.350 0.003 0.000 0.300 238 T C -1.005 173.730 174.700 0.058 0.000 0.988 238 T CA -0.469 61.656 62.100 0.043 0.000 0.993 238 T CB 0.786 69.663 68.868 0.014 0.000 0.984 238 T HN 0.728 nan 8.240 nan 0.000 0.442 239 L N 0.000 121.253 121.223 0.050 0.000 2.949 239 L HA 0.000 4.342 4.340 0.003 0.000 0.249 239 L CA 0.000 54.869 54.840 0.048 0.000 0.813 239 L CB 0.000 42.073 42.059 0.023 0.000 0.961 239 L HN 0.000 nan 8.230 nan 0.000 0.502