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 2gnd_1_B DATA FIRST_RESID 2 DATA SEQUENCE DSLSFGFPTF PSDQKNLIFQ GDAQIKNNAV QLTKTDSNGN PVASTVGRIL DATA SEQUENCE FSAQVHLWEK SSSRVANFQS QFSFSLKSPL SNGADGIAFF IAPPDTTIPS DATA SEQUENCE GSGGGLLGLF APGTAQNTSA NQVIAVEFDT FYAQDSNTWD PNYPHIGIDV DATA SEQUENCE NSIRSVKTVK WDRRDGQSLN VLVTFNPSTR NLDVVATYSD GTRYEVSYEV DATA SEQUENCE DVRSVLPEWV RVGFSAASGE QYQTHTLESW SFTSTLLYT 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.337 176.300 0.062 0.000 2.045 2 D CA 0.000 54.048 54.000 0.081 0.000 0.868 2 D CB 0.000 40.833 40.800 0.054 0.000 0.688 3 S N 0.462 116.209 115.700 0.078 0.000 2.536 3 S HA 0.806 5.365 4.470 0.149 0.000 0.287 3 S C -1.099 173.559 174.600 0.097 0.000 1.101 3 S CA -0.787 57.453 58.200 0.066 0.000 0.950 3 S CB 2.890 66.111 63.200 0.034 0.000 1.056 3 S HN 0.132 nan 8.310 nan 0.000 0.481 4 L N 1.126 122.410 121.223 0.101 0.000 2.482 4 L HA 0.881 5.311 4.340 0.149 0.000 0.263 4 L C -0.963 175.943 176.870 0.060 0.000 0.957 4 L CA 0.148 55.074 54.840 0.143 0.000 0.836 4 L CB 2.080 44.293 42.059 0.258 0.000 1.324 4 L HN 1.007 nan 8.230 nan 0.000 0.406 5 S N 3.479 119.195 115.700 0.026 0.000 2.537 5 S HA 0.924 5.484 4.470 0.149 0.000 0.270 5 S C -1.610 172.928 174.600 -0.104 0.000 1.142 5 S CA -0.382 57.731 58.200 -0.145 0.000 0.870 5 S CB 0.992 64.112 63.200 -0.133 0.000 1.112 5 S HN 0.873 nan 8.310 nan 0.000 0.466 6 F N 0.196 120.012 119.950 -0.224 0.000 2.678 6 F HA 0.870 5.485 4.527 0.147 0.000 0.308 6 F C -0.379 175.198 175.800 -0.371 0.000 1.118 6 F CA -0.693 57.089 58.000 -0.364 0.000 0.959 6 F CB 0.961 39.587 39.000 -0.623 0.000 1.305 6 F HN 0.757 nan 8.300 nan 0.000 0.443 7 G N 1.134 109.842 108.800 -0.153 0.000 2.687 7 G HA2 0.624 4.674 3.960 0.149 0.000 0.301 7 G HA3 0.624 4.674 3.960 0.149 0.000 0.301 7 G C -2.357 172.366 174.900 -0.294 0.000 1.416 7 G CA -0.731 44.283 45.100 -0.145 0.000 1.005 7 G HN 0.527 nan 8.290 nan 0.000 0.509 8 F N 2.713 122.625 119.950 -0.063 0.000 2.363 8 F HA 0.349 4.982 4.527 0.177 0.000 0.366 8 F C -1.668 173.981 175.800 -0.251 0.000 1.083 8 F CA -2.049 55.801 58.000 -0.251 0.000 1.176 8 F CB 2.660 41.301 39.000 -0.599 0.000 1.432 8 F HN 0.302 nan 8.300 nan 0.000 0.482 9 P HA -0.071 nan 4.420 nan 0.000 0.218 9 P C 0.334 177.624 177.300 -0.017 0.000 1.149 9 P CA 1.351 64.452 63.100 0.001 0.000 0.817 9 P CB 0.246 31.945 31.700 -0.003 0.000 0.785 10 T N -5.361 109.146 114.554 -0.079 0.000 2.787 10 T HA 0.529 4.968 4.350 0.149 0.000 0.297 10 T C -1.292 173.311 174.700 -0.163 0.000 1.221 10 T CA -0.721 61.351 62.100 -0.046 0.000 1.006 10 T CB 0.797 69.703 68.868 0.064 0.000 1.328 10 T HN -0.308 nan 8.240 nan 0.000 0.509 11 F N 1.446 121.520 119.950 0.208 0.000 2.453 11 F HA 0.476 5.108 4.527 0.175 0.000 0.358 11 F C -2.564 173.342 175.800 0.175 0.000 1.129 11 F CA -2.165 55.967 58.000 0.220 0.000 1.200 11 F CB 1.128 40.216 39.000 0.147 0.000 1.431 11 F HN 0.287 nan 8.300 nan 0.000 0.503 12 P HA 0.020 nan 4.420 nan 0.000 0.269 12 P C 0.877 178.309 177.300 0.220 0.000 1.215 12 P CA 0.208 63.433 63.100 0.209 0.000 0.780 12 P CB 0.865 32.661 31.700 0.159 0.000 0.898 13 S N 0.029 115.819 115.700 0.151 0.000 2.440 13 S HA -0.178 4.382 4.470 0.149 0.000 0.238 13 S C 0.790 175.464 174.600 0.122 0.000 1.010 13 S CA 0.953 59.223 58.200 0.117 0.000 0.972 13 S CB -0.828 62.409 63.200 0.062 0.000 0.774 13 S HN 0.484 nan 8.310 nan 0.000 0.501 14 D N 2.219 122.697 120.400 0.130 0.000 2.435 14 D HA 0.217 4.947 4.640 0.149 0.000 0.230 14 D C -0.461 175.943 176.300 0.172 0.000 1.215 14 D CA -0.054 54.019 54.000 0.122 0.000 0.947 14 D CB 0.126 40.981 40.800 0.092 0.000 1.048 14 D HN 0.153 nan 8.370 nan 0.000 0.512 15 Q N 2.644 122.567 119.800 0.205 0.000 2.337 15 Q HA 0.340 4.770 4.340 0.149 0.000 0.266 15 Q C 0.319 176.436 176.000 0.195 0.000 1.023 15 Q CA -0.663 55.298 55.803 0.263 0.000 0.829 15 Q CB 2.118 31.093 28.738 0.394 0.000 1.306 15 Q HN 0.318 nan 8.270 nan 0.000 0.449 16 K N 0.655 121.144 120.400 0.148 0.000 2.474 16 K HA 0.214 4.623 4.320 0.149 0.000 0.202 16 K C 0.271 176.871 176.600 -0.001 0.000 1.248 16 K CA 0.189 56.519 56.287 0.071 0.000 0.946 16 K CB 0.854 33.380 32.500 0.043 0.000 1.102 16 K HN 0.385 nan 8.250 nan 0.000 0.541 17 N N 0.940 119.633 118.700 -0.012 0.000 2.238 17 N HA 0.166 4.995 4.740 0.149 0.000 0.222 17 N C -0.196 175.137 175.510 -0.294 0.000 1.133 17 N CA 0.087 53.002 53.050 -0.226 0.000 0.854 17 N CB 1.054 39.330 38.487 -0.351 0.000 1.041 17 N HN 0.070 nan 8.380 nan 0.000 0.510 18 L N 1.093 122.217 121.223 -0.165 0.000 2.317 18 L HA 0.539 4.968 4.340 0.149 0.000 0.281 18 L C -0.021 176.592 176.870 -0.428 0.000 1.024 18 L CA -0.672 53.961 54.840 -0.346 0.000 0.810 18 L CB 2.078 43.800 42.059 -0.561 0.000 1.240 18 L HN -0.186 nan 8.230 nan 0.000 0.427 19 I N 2.766 123.094 120.570 -0.403 0.000 2.312 19 I HA 0.261 4.520 4.170 0.149 0.000 0.290 19 I C -0.693 175.227 176.117 -0.328 0.000 1.008 19 I CA -0.225 60.923 61.300 -0.253 0.000 1.226 19 I CB 0.736 38.644 38.000 -0.153 0.000 1.371 19 I HN 0.315 nan 8.210 nan 0.000 0.468 20 F N 5.031 124.959 119.950 -0.036 0.000 2.394 20 F HA 0.446 5.078 4.527 0.175 0.000 0.340 20 F C 0.464 176.243 175.800 -0.035 0.000 1.105 20 F CA -0.283 57.694 58.000 -0.039 0.000 1.124 20 F CB 1.039 40.013 39.000 -0.042 0.000 1.145 20 F HN 0.386 nan 8.300 nan 0.000 0.505 21 Q N 1.374 121.253 119.800 0.132 0.000 2.397 21 Q HA 0.604 5.034 4.340 0.149 0.000 0.275 21 Q C 0.404 176.430 176.000 0.044 0.000 1.090 21 Q CA -0.604 55.236 55.803 0.061 0.000 0.809 21 Q CB 2.553 31.302 28.738 0.019 0.000 1.362 21 Q HN 0.894 nan 8.270 nan 0.000 0.431 22 G N 2.076 110.885 108.800 0.015 0.000 2.574 22 G HA2 -0.309 3.741 3.960 0.149 0.000 0.286 22 G HA3 -0.309 3.741 3.960 0.149 0.000 0.286 22 G C -0.068 174.832 174.900 0.000 0.000 1.212 22 G CA 0.377 45.475 45.100 -0.004 0.000 0.979 22 G HN 0.761 nan 8.290 nan 0.000 0.557 23 D N 1.867 122.262 120.400 -0.008 0.000 2.339 23 D HA 0.401 5.130 4.640 0.149 0.000 0.217 23 D C 1.505 177.800 176.300 -0.008 0.000 1.050 23 D CA 0.841 54.832 54.000 -0.015 0.000 0.856 23 D CB -0.137 40.651 40.800 -0.020 0.000 0.922 23 D HN 0.871 nan 8.370 nan 0.000 0.518 24 A N 1.551 124.389 122.820 0.029 0.000 2.540 24 A HA 0.240 4.650 4.320 0.149 0.000 0.239 24 A C 0.512 178.109 177.584 0.022 0.000 1.061 24 A CA 0.375 52.456 52.037 0.073 0.000 0.758 24 A CB 0.067 19.165 19.000 0.163 0.000 0.991 24 A HN 0.267 nan 8.150 nan 0.000 0.502 25 Q N 1.306 121.080 119.800 -0.044 0.000 2.578 25 Q HA 0.547 4.977 4.340 0.149 0.000 0.284 25 Q C -1.517 174.403 176.000 -0.133 0.000 0.960 25 Q CA -1.065 54.583 55.803 -0.260 0.000 0.809 25 Q CB 0.722 29.312 28.738 -0.247 0.000 1.462 25 Q HN 0.429 nan 8.270 nan 0.000 0.392 26 I N 1.571 122.036 120.570 -0.175 0.000 2.441 26 I HA 0.392 4.652 4.170 0.149 0.000 0.287 26 I C -0.568 175.537 176.117 -0.020 0.000 1.049 26 I CA -0.239 61.044 61.300 -0.029 0.000 1.381 26 I CB 0.875 38.902 38.000 0.046 0.000 1.409 26 I HN 0.582 nan 8.210 nan 0.000 0.523 27 K N 2.229 122.641 120.400 0.021 0.000 2.565 27 K HA 0.215 4.624 4.320 0.149 0.000 0.251 27 K C -0.095 176.539 176.600 0.057 0.000 0.956 27 K CA -0.910 55.392 56.287 0.026 0.000 0.809 27 K CB 1.603 34.109 32.500 0.009 0.000 1.267 27 K HN 0.652 nan 8.250 nan 0.000 0.438 28 N N 2.950 121.685 118.700 0.059 0.000 2.725 28 N HA -0.208 4.621 4.740 0.149 0.000 0.251 28 N C 0.022 175.594 175.510 0.103 0.000 1.031 28 N CA 0.769 53.862 53.050 0.071 0.000 0.720 28 N CB -1.511 37.013 38.487 0.061 0.000 0.930 28 N HN 0.852 nan 8.380 nan 0.000 0.543 29 N N -3.875 114.902 118.700 0.130 0.000 2.741 29 N HA -0.243 4.587 4.740 0.149 0.000 0.251 29 N C -0.152 175.517 175.510 0.266 0.000 1.112 29 N CA 1.388 54.551 53.050 0.187 0.000 0.750 29 N CB -1.444 37.132 38.487 0.148 0.000 1.119 29 N HN 1.228 nan 8.380 nan 0.000 0.561 30 A N -0.796 122.156 122.820 0.220 0.000 2.527 30 A HA 0.725 5.135 4.320 0.149 0.000 0.293 30 A C -0.250 177.363 177.584 0.048 0.000 1.117 30 A CA -0.481 51.688 52.037 0.220 0.000 0.723 30 A CB 1.855 20.950 19.000 0.158 0.000 1.313 30 A HN -0.026 nan 8.150 nan 0.000 0.411 31 V N 2.551 122.374 119.914 -0.151 0.000 2.348 31 V HA 0.260 4.470 4.120 0.149 0.000 0.270 31 V C -0.499 175.532 176.094 -0.106 0.000 1.037 31 V CA -0.417 61.737 62.300 -0.244 0.000 0.872 31 V CB 1.040 32.515 31.823 -0.579 0.000 1.002 31 V HN 0.761 nan 8.190 nan 0.000 0.464 32 Q N 4.948 124.725 119.800 -0.038 0.000 2.406 32 Q HA 0.363 4.792 4.340 0.149 0.000 0.242 32 Q C 0.831 176.832 176.000 0.002 0.000 1.036 32 Q CA -0.092 55.713 55.803 0.003 0.000 0.904 32 Q CB 1.532 30.277 28.738 0.012 0.000 1.244 32 Q HN 0.691 nan 8.270 nan 0.000 0.478 33 L N 0.921 122.148 121.223 0.007 0.000 2.056 33 L HA -0.090 4.340 4.340 0.149 0.000 0.207 33 L C 1.166 178.040 176.870 0.007 0.000 1.078 33 L CA 1.125 55.960 54.840 -0.008 0.000 0.749 33 L CB -0.175 41.856 42.059 -0.046 0.000 0.901 33 L HN 0.486 nan 8.230 nan 0.000 0.433 34 T N -2.416 112.178 114.554 0.065 0.000 2.929 34 T HA 0.351 4.791 4.350 0.149 0.000 0.284 34 T C -0.240 174.494 174.700 0.056 0.000 1.014 34 T CA -0.987 61.155 62.100 0.070 0.000 1.051 34 T CB 2.270 71.245 68.868 0.178 0.000 1.028 34 T HN -0.195 nan 8.240 nan 0.000 0.485 35 K N 1.813 122.227 120.400 0.023 0.000 2.485 35 K HA 0.329 4.739 4.320 0.149 0.000 0.277 35 K C 0.022 176.621 176.600 -0.001 0.000 0.990 35 K CA 0.215 56.501 56.287 -0.002 0.000 0.994 35 K CB -0.161 32.325 32.500 -0.024 0.000 0.906 35 K HN 0.991 nan 8.250 nan 0.000 0.488 36 T N 0.708 115.256 114.554 -0.011 0.000 2.912 36 T HA 0.416 4.856 4.350 0.149 0.000 0.299 36 T C -0.684 174.001 174.700 -0.026 0.000 1.052 36 T CA -1.053 61.039 62.100 -0.013 0.000 0.996 36 T CB 1.143 70.016 68.868 0.008 0.000 1.070 36 T HN 0.603 nan 8.240 nan 0.000 0.465 37 D N 1.286 121.665 120.400 -0.034 0.000 2.372 37 D HA 0.180 4.910 4.640 0.149 0.000 0.243 37 D C 1.735 178.023 176.300 -0.020 0.000 1.297 37 D CA -0.021 53.959 54.000 -0.034 0.000 0.958 37 D CB 0.170 40.946 40.800 -0.040 0.000 1.114 37 D HN 0.543 nan 8.370 nan 0.000 0.496 38 S N -0.680 115.009 115.700 -0.019 0.000 2.419 38 S HA -0.234 4.326 4.470 0.149 0.000 0.235 38 S C 1.186 175.783 174.600 -0.005 0.000 1.019 38 S CA 0.795 58.988 58.200 -0.012 0.000 0.982 38 S CB -0.621 62.572 63.200 -0.012 0.000 0.789 38 S HN 0.512 nan 8.310 nan 0.000 0.490 39 N N 1.407 120.105 118.700 -0.004 0.000 2.398 39 N HA 0.155 4.984 4.740 0.149 0.000 0.188 39 N C 1.293 176.808 175.510 0.009 0.000 1.122 39 N CA 0.801 53.853 53.050 0.004 0.000 0.866 39 N CB 0.201 38.691 38.487 0.005 0.000 0.970 39 N HN 0.712 nan 8.380 nan 0.000 0.462 40 G N 1.007 109.811 108.800 0.007 0.000 2.141 40 G HA2 -0.258 3.791 3.960 0.149 0.000 0.242 40 G HA3 -0.258 3.791 3.960 0.149 0.000 0.242 40 G C -0.244 174.669 174.900 0.022 0.000 0.982 40 G CA -0.308 44.801 45.100 0.015 0.000 0.662 40 G HN 0.400 nan 8.290 nan 0.000 0.527 41 N N 2.231 120.941 118.700 0.017 0.000 2.499 41 N HA 0.456 5.286 4.740 0.149 0.000 0.281 41 N C -2.237 173.283 175.510 0.018 0.000 1.098 41 N CA -1.359 51.709 53.050 0.030 0.000 0.979 41 N CB 1.593 40.097 38.487 0.027 0.000 1.121 41 N HN 0.145 nan 8.380 nan 0.000 0.466 42 P HA 0.003 nan 4.420 nan 0.000 0.272 42 P C -0.643 176.563 177.300 -0.156 0.000 1.223 42 P CA -0.137 63.001 63.100 0.064 0.000 0.784 42 P CB 0.986 32.820 31.700 0.223 0.000 0.923 43 V N -1.415 118.356 119.914 -0.239 0.000 3.074 43 V HA 0.877 5.087 4.120 0.149 0.000 0.314 43 V C -0.056 175.801 176.094 -0.395 0.000 1.117 43 V CA -1.334 60.671 62.300 -0.491 0.000 1.014 43 V CB 1.195 32.866 31.823 -0.253 0.000 1.057 43 V HN 0.727 nan 8.190 nan 0.000 0.438 44 A N 0.853 123.416 122.820 -0.428 0.000 2.259 44 A HA 0.684 5.094 4.320 0.149 0.000 0.278 44 A C 0.806 178.360 177.584 -0.049 0.000 1.107 44 A CA 0.212 52.195 52.037 -0.089 0.000 0.828 44 A CB -0.044 18.957 19.000 0.002 0.000 1.111 44 A HN 2.196 nan 8.150 nan 0.000 0.498 45 S N -0.874 114.824 115.700 -0.005 0.000 3.527 45 S HA -0.101 4.459 4.470 0.149 0.000 0.409 45 S C -0.072 174.516 174.600 -0.020 0.000 0.900 45 S CA 1.093 59.284 58.200 -0.014 0.000 1.320 45 S CB -1.667 61.520 63.200 -0.022 0.000 0.915 45 S HN 1.653 nan 8.310 nan 0.000 0.575 46 T N 0.354 114.902 114.554 -0.010 0.000 2.956 46 T HA 0.664 5.104 4.350 0.149 0.000 0.312 46 T C -0.988 173.695 174.700 -0.028 0.000 1.151 46 T CA -0.444 61.647 62.100 -0.016 0.000 1.024 46 T CB 1.649 70.514 68.868 -0.006 0.000 1.140 46 T HN 0.335 nan 8.240 nan 0.000 0.473 47 V N 2.521 122.411 119.914 -0.040 0.000 2.808 47 V HA 0.935 5.144 4.120 0.149 0.000 0.308 47 V C 0.348 176.408 176.094 -0.057 0.000 1.099 47 V CA -0.470 61.791 62.300 -0.066 0.000 0.920 47 V CB 1.969 33.751 31.823 -0.069 0.000 1.014 47 V HN 1.246 nan 8.190 nan 0.000 0.425 48 G N 3.317 112.074 108.800 -0.072 0.000 2.718 48 G HA2 0.829 4.878 3.960 0.149 0.000 0.295 48 G HA3 0.829 4.878 3.960 0.149 0.000 0.295 48 G C -1.571 173.302 174.900 -0.044 0.000 1.421 48 G CA -0.807 44.270 45.100 -0.038 0.000 0.902 48 G HN 0.611 nan 8.290 nan 0.000 0.501 49 R N -0.265 120.233 120.500 -0.003 0.000 2.710 49 R HA 0.654 5.084 4.340 0.149 0.000 0.270 49 R C -1.024 175.285 176.300 0.015 0.000 1.021 49 R CA -0.917 55.197 56.100 0.023 0.000 0.889 49 R CB 2.434 32.756 30.300 0.036 0.000 1.243 49 R HN 0.753 nan 8.270 nan 0.000 0.464 50 I N -1.296 119.268 120.570 -0.011 0.000 2.769 50 I HA 0.625 4.885 4.170 0.149 0.000 0.298 50 I C -1.277 174.776 176.117 -0.106 0.000 1.128 50 I CA -1.225 59.983 61.300 -0.153 0.000 1.031 50 I CB 2.130 39.954 38.000 -0.294 0.000 1.235 50 I HN 0.173 nan 8.210 nan 0.000 0.423 51 L N 4.251 125.391 121.223 -0.138 0.000 2.409 51 L HA 0.493 4.923 4.340 0.149 0.000 0.262 51 L C -0.793 176.073 176.870 -0.007 0.000 0.992 51 L CA -0.428 54.361 54.840 -0.086 0.000 0.817 51 L CB 1.995 43.980 42.059 -0.124 0.000 1.350 51 L HN 0.657 nan 8.230 nan 0.000 0.411 52 F N 1.187 121.115 119.950 -0.036 0.000 2.443 52 F HA 0.131 4.736 4.527 0.129 0.000 0.353 52 F C 1.635 177.356 175.800 -0.133 0.000 1.101 52 F CA 0.240 58.157 58.000 -0.138 0.000 1.226 52 F CB 1.423 40.240 39.000 -0.305 0.000 1.140 52 F HN 0.699 nan 8.300 nan 0.000 0.557 53 S N 4.347 119.582 115.700 -0.776 0.000 2.368 53 S HA -0.021 4.538 4.470 0.149 0.000 0.225 53 S C 1.081 175.474 174.600 -0.346 0.000 1.030 53 S CA 0.440 58.343 58.200 -0.495 0.000 0.999 53 S CB -0.874 62.040 63.200 -0.477 0.000 0.844 53 S HN 0.842 nan 8.310 nan 0.000 0.459 54 A N 2.081 124.641 122.820 -0.433 0.000 2.477 54 A HA 0.350 4.760 4.320 0.149 0.000 0.246 54 A C 0.241 177.931 177.584 0.175 0.000 1.078 54 A CA -0.396 51.637 52.037 -0.007 0.000 0.770 54 A CB -0.017 19.119 19.000 0.227 0.000 1.011 54 A HN 0.623 nan 8.150 nan 0.000 0.494 55 Q N 0.821 120.722 119.800 0.170 0.000 2.293 55 Q HA 0.418 4.848 4.340 0.149 0.000 0.251 55 Q C -0.659 175.598 176.000 0.429 0.000 0.930 55 Q CA -0.383 55.578 55.803 0.264 0.000 0.893 55 Q CB 1.453 30.332 28.738 0.234 0.000 1.215 55 Q HN 0.536 nan 8.270 nan 0.000 0.425 56 V N 1.986 122.096 119.914 0.327 0.000 2.439 56 V HA 0.079 4.288 4.120 0.149 0.000 0.282 56 V C -0.213 175.928 176.094 0.079 0.000 1.039 56 V CA -0.462 61.986 62.300 0.246 0.000 0.913 56 V CB 1.085 33.014 31.823 0.176 0.000 0.983 56 V HN 0.741 nan 8.190 nan 0.000 0.460 57 H N 4.074 122.935 119.070 -0.348 0.000 3.008 57 H HA 0.166 4.811 4.556 0.148 0.000 0.268 57 H C 0.778 175.890 175.328 -0.360 0.000 1.323 57 H CA -0.708 54.795 56.048 -0.907 0.000 1.401 57 H CB 0.959 30.008 29.762 -1.189 0.000 1.556 57 H HN 0.624 nan 8.280 nan 0.000 0.502 58 L N 6.913 128.079 121.223 -0.096 0.000 2.056 58 L HA -0.017 4.413 4.340 0.149 0.000 0.207 58 L C 0.059 177.034 176.870 0.175 0.000 1.078 58 L CA 1.093 55.997 54.840 0.107 0.000 0.749 58 L CB 0.008 42.198 42.059 0.219 0.000 0.901 58 L HN 0.625 nan 8.230 nan 0.000 0.433 59 W N -1.418 119.767 121.300 -0.192 0.000 3.146 59 W HA 0.485 5.232 4.660 0.145 0.000 0.319 59 W C -1.143 175.194 176.519 -0.303 0.000 1.258 59 W CA -0.966 56.256 57.345 -0.205 0.000 1.189 59 W CB 0.667 30.094 29.460 -0.055 0.000 1.412 59 W HN -0.062 nan 8.180 nan 0.000 0.567 60 E N 2.414 122.565 120.200 -0.082 0.000 2.220 60 E HA 0.154 4.594 4.350 0.149 0.000 0.256 60 E C 0.709 177.379 176.600 0.117 0.000 0.881 60 E CA -0.338 55.969 56.400 -0.155 0.000 0.766 60 E CB 2.427 31.988 29.700 -0.232 0.000 1.187 60 E HN 0.530 nan 8.360 nan 0.000 0.419 61 K N 1.953 122.406 120.400 0.090 0.000 1.978 61 K HA -0.174 4.235 4.320 0.149 0.000 0.214 61 K C 1.686 178.383 176.600 0.161 0.000 1.049 61 K CA 2.224 58.666 56.287 0.260 0.000 0.939 61 K CB -0.152 32.465 32.500 0.195 0.000 0.721 61 K HN 0.507 nan 8.250 nan 0.000 0.441 62 S N -0.500 115.261 115.700 0.101 0.000 2.528 62 S HA -0.099 4.460 4.470 0.149 0.000 0.244 62 S C 1.766 176.409 174.600 0.072 0.000 0.982 62 S CA 1.502 59.751 58.200 0.081 0.000 0.953 62 S CB -0.031 63.210 63.200 0.069 0.000 0.754 62 S HN 0.340 nan 8.310 nan 0.000 0.529 63 S N -0.149 115.596 115.700 0.075 0.000 2.549 63 S HA 0.280 4.839 4.470 0.149 0.000 0.225 63 S C 0.589 175.225 174.600 0.060 0.000 1.039 63 S CA 0.438 58.671 58.200 0.055 0.000 0.942 63 S CB -0.313 62.906 63.200 0.033 0.000 0.881 63 S HN 0.551 nan 8.310 nan 0.000 0.503 64 S N 0.806 116.562 115.700 0.093 0.000 3.561 64 S HA -0.143 4.417 4.470 0.149 0.000 0.318 64 S C 0.001 174.644 174.600 0.071 0.000 1.181 64 S CA 0.702 58.955 58.200 0.088 0.000 0.916 64 S CB -1.292 61.941 63.200 0.054 0.000 0.966 64 S HN 0.631 nan 8.310 nan 0.000 0.550 65 R N -0.012 120.532 120.500 0.075 0.000 2.540 65 R HA 0.719 5.148 4.340 0.149 0.000 0.287 65 R C -0.403 175.953 176.300 0.093 0.000 0.980 65 R CA -0.646 55.482 56.100 0.047 0.000 0.966 65 R CB 1.454 31.751 30.300 -0.004 0.000 1.106 65 R HN 0.119 nan 8.270 nan 0.000 0.480 66 V N 1.295 121.262 119.914 0.089 0.000 2.789 66 V HA 0.455 4.665 4.120 0.149 0.000 0.311 66 V C -0.172 176.012 176.094 0.151 0.000 1.073 66 V CA -1.123 61.277 62.300 0.166 0.000 0.921 66 V CB 1.899 33.832 31.823 0.183 0.000 1.009 66 V HN 0.963 nan 8.190 nan 0.000 0.426 67 A N 2.962 125.910 122.820 0.214 0.000 2.407 67 A HA 0.426 4.836 4.320 0.149 0.000 0.248 67 A C 0.152 177.902 177.584 0.276 0.000 1.082 67 A CA -0.076 52.094 52.037 0.221 0.000 0.785 67 A CB -0.039 19.127 19.000 0.276 0.000 1.020 67 A HN 0.975 nan 8.150 nan 0.000 0.489 68 N N 1.003 119.789 118.700 0.143 0.000 2.446 68 N HA 0.597 5.426 4.740 0.149 0.000 0.265 68 N C -1.028 174.522 175.510 0.067 0.000 0.975 68 N CA -0.533 52.529 53.050 0.020 0.000 0.928 68 N CB 0.539 38.991 38.487 -0.059 0.000 1.160 68 N HN 0.557 nan 8.380 nan 0.000 0.495 69 F N 0.889 120.873 119.950 0.057 0.000 2.603 69 F HA 0.580 5.205 4.527 0.162 0.000 0.317 69 F C -1.175 174.550 175.800 -0.126 0.000 1.066 69 F CA -0.904 57.020 58.000 -0.125 0.000 0.941 69 F CB 1.393 40.335 39.000 -0.096 0.000 1.291 69 F HN 0.296 nan 8.300 nan 0.000 0.472 70 Q N 1.072 120.867 119.800 -0.008 0.000 2.315 70 Q HA 0.546 4.976 4.340 0.149 0.000 0.273 70 Q C -1.575 174.422 176.000 -0.004 0.000 1.053 70 Q CA -1.090 54.721 55.803 0.014 0.000 0.817 70 Q CB 2.401 31.092 28.738 -0.078 0.000 1.326 70 Q HN 0.809 nan 8.270 nan 0.000 0.423 71 S N 1.995 117.810 115.700 0.191 0.000 2.756 71 S HA 0.266 4.826 4.470 0.149 0.000 0.303 71 S C -1.364 173.418 174.600 0.304 0.000 1.135 71 S CA -0.451 57.943 58.200 0.323 0.000 1.066 71 S CB 1.024 64.320 63.200 0.160 0.000 1.008 71 S HN 0.474 nan 8.310 nan 0.000 0.482 72 Q N 4.367 124.381 119.800 0.357 0.000 2.293 72 Q HA 0.638 5.068 4.340 0.149 0.000 0.261 72 Q C -1.357 174.933 176.000 0.483 0.000 0.960 72 Q CA -0.522 55.415 55.803 0.224 0.000 0.882 72 Q CB 1.165 29.977 28.738 0.123 0.000 1.275 72 Q HN 0.736 nan 8.270 nan 0.000 0.445 73 F N -0.681 119.417 119.950 0.246 0.000 2.713 73 F HA 0.702 5.341 4.527 0.188 0.000 0.311 73 F C -1.304 174.590 175.800 0.156 0.000 1.141 73 F CA -1.009 57.152 58.000 0.269 0.000 0.939 73 F CB 1.033 40.224 39.000 0.318 0.000 1.325 73 F HN 0.347 nan 8.300 nan 0.000 0.453 74 S N 1.306 117.229 115.700 0.372 0.000 2.541 74 S HA 0.916 5.475 4.470 0.149 0.000 0.280 74 S C -1.305 173.464 174.600 0.282 0.000 1.112 74 S CA -0.605 57.695 58.200 0.167 0.000 0.925 74 S CB 2.024 65.265 63.200 0.069 0.000 1.067 74 S HN 1.481 nan 8.310 nan 0.000 0.479 75 F N -0.707 119.292 119.950 0.082 0.000 2.685 75 F HA 0.924 5.551 4.527 0.167 0.000 0.315 75 F C -0.833 175.019 175.800 0.086 0.000 1.126 75 F CA -0.765 57.274 58.000 0.065 0.000 0.950 75 F CB 1.209 40.227 39.000 0.030 0.000 1.360 75 F HN 0.836 nan 8.300 nan 0.000 0.469 76 S N 0.997 116.863 115.700 0.277 0.000 2.564 76 S HA 0.874 5.433 4.470 0.149 0.000 0.274 76 S C -1.645 173.129 174.600 0.290 0.000 1.124 76 S CA -0.888 57.423 58.200 0.186 0.000 0.869 76 S CB 1.908 65.174 63.200 0.110 0.000 1.105 76 S HN 0.874 nan 8.310 nan 0.000 0.472 77 L N 1.186 122.547 121.223 0.231 0.000 2.386 77 L HA 0.685 5.115 4.340 0.149 0.000 0.271 77 L C -0.537 176.375 176.870 0.071 0.000 0.993 77 L CA -0.707 54.219 54.840 0.142 0.000 0.819 77 L CB 2.177 44.355 42.059 0.199 0.000 1.294 77 L HN 0.659 nan 8.230 nan 0.000 0.414 78 K N 1.590 122.004 120.400 0.024 0.000 2.464 78 K HA 0.720 5.130 4.320 0.149 0.000 0.253 78 K C -1.321 175.288 176.600 0.015 0.000 0.933 78 K CA -0.636 55.665 56.287 0.024 0.000 0.801 78 K CB 2.592 35.113 32.500 0.035 0.000 1.271 78 K HN 0.509 nan 8.250 nan 0.000 0.430 79 S N 1.852 117.559 115.700 0.011 0.000 2.563 79 S HA 0.308 4.868 4.470 0.149 0.000 0.279 79 S C -2.320 172.276 174.600 -0.008 0.000 1.155 79 S CA -0.980 57.222 58.200 0.003 0.000 0.928 79 S CB 1.243 64.416 63.200 -0.045 0.000 1.107 79 S HN 0.506 nan 8.310 nan 0.000 0.462 80 P HA 0.122 nan 4.420 nan 0.000 0.233 80 P C 0.229 177.511 177.300 -0.029 0.000 1.167 80 P CA 0.223 63.326 63.100 0.005 0.000 0.770 80 P CB 0.085 31.809 31.700 0.040 0.000 0.837 81 L N 0.527 121.699 121.223 -0.085 0.000 2.453 81 L HA 0.132 4.562 4.340 0.149 0.000 0.261 81 L C 2.009 178.839 176.870 -0.067 0.000 1.179 81 L CA -0.169 54.602 54.840 -0.115 0.000 0.813 81 L CB 0.526 42.433 42.059 -0.254 0.000 1.110 81 L HN -0.099 nan 8.230 nan 0.000 0.466 82 S N -0.559 115.112 115.700 -0.047 0.000 2.527 82 S HA -0.034 4.525 4.470 0.149 0.000 0.222 82 S C 0.645 175.243 174.600 -0.004 0.000 0.985 82 S CA 0.174 58.362 58.200 -0.020 0.000 0.921 82 S CB -0.312 62.880 63.200 -0.013 0.000 0.772 82 S HN 0.827 nan 8.310 nan 0.000 0.529 83 N N 1.168 119.864 118.700 -0.007 0.000 2.723 83 N HA 0.264 5.094 4.740 0.149 0.000 0.290 83 N C 0.080 175.633 175.510 0.071 0.000 1.882 83 N CA -0.275 52.810 53.050 0.058 0.000 0.851 83 N CB 0.106 38.649 38.487 0.092 0.000 1.234 83 N HN 0.224 nan 8.380 nan 0.000 0.491 84 G N 0.055 108.869 108.800 0.022 0.000 2.414 84 G HA2 0.453 4.503 3.960 0.149 0.000 0.236 84 G HA3 0.453 4.503 3.960 0.149 0.000 0.236 84 G C -0.351 174.615 174.900 0.111 0.000 1.293 84 G CA 0.167 45.265 45.100 -0.004 0.000 0.869 84 G HN 0.694 nan 8.290 nan 0.000 0.556 85 A N 1.449 124.307 122.820 0.063 0.000 2.569 85 A HA 0.716 5.125 4.320 0.149 0.000 0.290 85 A C 0.280 177.997 177.584 0.221 0.000 1.136 85 A CA -0.578 51.533 52.037 0.124 0.000 0.710 85 A CB 1.439 20.302 19.000 -0.227 0.000 1.303 85 A HN 0.515 nan 8.150 nan 0.000 0.413 86 D N -0.479 120.091 120.400 0.283 0.000 2.423 86 D HA 0.394 5.124 4.640 0.149 0.000 0.208 86 D C 0.703 177.202 176.300 0.331 0.000 1.068 86 D CA 1.530 55.679 54.000 0.248 0.000 0.860 86 D CB 1.228 42.114 40.800 0.143 0.000 0.992 86 D HN 1.172 nan 8.370 nan 0.000 0.504 87 G N 0.983 110.030 108.800 0.412 0.000 2.351 87 G HA2 0.120 4.170 3.960 0.149 0.000 0.353 87 G HA3 0.120 4.170 3.960 0.149 0.000 0.353 87 G C -1.854 173.133 174.900 0.144 0.000 1.358 87 G CA -0.777 44.535 45.100 0.355 0.000 0.995 87 G HN 0.090 nan 8.290 nan 0.000 0.611 88 I N -0.008 120.644 120.570 0.137 0.000 2.785 88 I HA 0.860 5.119 4.170 0.149 0.000 0.302 88 I C -0.187 175.968 176.117 0.062 0.000 1.069 88 I CA -0.957 60.322 61.300 -0.034 0.000 1.045 88 I CB 1.966 39.822 38.000 -0.241 0.000 1.236 88 I HN 1.595 nan 8.210 nan 0.000 0.429 89 A N 5.498 128.347 122.820 0.048 0.000 2.486 89 A HA 0.604 5.014 4.320 0.149 0.000 0.300 89 A C -1.714 175.921 177.584 0.085 0.000 1.048 89 A CA -0.422 51.686 52.037 0.118 0.000 0.696 89 A CB 1.249 20.254 19.000 0.008 0.000 1.278 89 A HN 0.622 nan 8.150 nan 0.000 0.405 90 F N 3.343 123.232 119.950 -0.101 0.000 2.408 90 F HA 0.762 5.382 4.527 0.156 0.000 0.344 90 F C -0.826 174.875 175.800 -0.166 0.000 1.112 90 F CA -1.415 56.241 58.000 -0.572 0.000 1.096 90 F CB 0.656 39.335 39.000 -0.535 0.000 1.129 90 F HN 0.585 nan 8.300 nan 0.000 0.486 91 F N 5.043 124.221 119.950 -1.287 0.000 2.643 91 F HA 0.804 5.248 4.527 -0.139 0.000 0.314 91 F C -1.968 173.271 175.800 -0.935 0.000 1.096 91 F CA -2.135 55.320 58.000 -0.908 0.000 0.953 91 F CB 1.065 39.751 39.000 -0.522 0.000 1.345 91 F HN 0.272 nan 8.300 nan 0.000 0.468 92 I N 2.125 122.372 120.570 -0.538 0.000 2.447 92 I HA 0.792 5.052 4.170 0.149 0.000 0.287 92 I C -0.490 175.517 176.117 -0.184 0.000 1.023 92 I CA -0.820 60.202 61.300 -0.464 0.000 1.083 92 I CB 1.458 39.261 38.000 -0.330 0.000 1.245 92 I HN 1.042 nan 8.210 nan 0.000 0.434 93 A N 7.003 129.721 122.820 -0.170 0.000 2.564 93 A HA 0.916 5.326 4.320 0.149 0.000 0.288 93 A C -2.960 174.606 177.584 -0.030 0.000 1.164 93 A CA -1.744 50.275 52.037 -0.030 0.000 0.712 93 A CB 1.504 20.559 19.000 0.092 0.000 1.303 93 A HN 0.375 nan 8.150 nan 0.000 0.418 94 P HA 0.196 nan 4.420 nan 0.000 0.268 94 P C -2.010 175.289 177.300 -0.001 0.000 1.208 94 P CA -0.700 62.410 63.100 0.016 0.000 0.777 94 P CB 0.248 31.959 31.700 0.018 0.000 0.875 95 P HA -0.210 nan 4.420 nan 0.000 0.216 95 P C 0.609 177.891 177.300 -0.029 0.000 1.150 95 P CA 1.617 64.709 63.100 -0.014 0.000 0.843 95 P CB -0.239 31.455 31.700 -0.010 0.000 0.787 96 D N -2.560 117.825 120.400 -0.025 0.000 2.328 96 D HA -0.019 4.710 4.640 0.149 0.000 0.226 96 D C 0.338 176.624 176.300 -0.024 0.000 1.066 96 D CA 0.153 54.136 54.000 -0.029 0.000 0.861 96 D CB -1.419 39.363 40.800 -0.029 0.000 0.912 96 D HN -0.001 nan 8.370 nan 0.000 0.521 97 T N 0.567 115.112 114.554 -0.015 0.000 2.933 97 T HA 0.263 4.703 4.350 0.149 0.000 0.306 97 T C 0.205 174.898 174.700 -0.012 0.000 1.045 97 T CA 0.469 62.565 62.100 -0.008 0.000 1.143 97 T CB 0.238 69.130 68.868 0.040 0.000 1.003 97 T HN 0.446 nan 8.240 nan 0.000 0.540 98 T N 2.393 116.926 114.554 -0.035 0.000 2.838 98 T HA 0.590 5.029 4.350 0.149 0.000 0.292 98 T C 0.019 174.674 174.700 -0.075 0.000 1.113 98 T CA -1.041 61.034 62.100 -0.041 0.000 1.008 98 T CB 0.757 69.603 68.868 -0.037 0.000 1.259 98 T HN 0.555 nan 8.240 nan 0.000 0.520 99 I N 2.557 123.082 120.570 -0.075 0.000 2.505 99 I HA 0.221 4.480 4.170 0.149 0.000 0.287 99 I C -2.041 174.021 176.117 -0.091 0.000 1.104 99 I CA -1.678 59.560 61.300 -0.103 0.000 1.387 99 I CB 0.252 38.202 38.000 -0.084 0.000 1.404 99 I HN 0.478 nan 8.210 nan 0.000 0.528 100 P HA 0.003 nan 4.420 nan 0.000 0.269 100 P C -0.289 176.976 177.300 -0.057 0.000 1.209 100 P CA -0.188 62.863 63.100 -0.081 0.000 0.776 100 P CB 0.596 32.238 31.700 -0.096 0.000 0.876 101 S N 1.883 117.559 115.700 -0.039 0.000 2.533 101 S HA 0.369 4.928 4.470 0.149 0.000 0.282 101 S C 1.254 175.841 174.600 -0.021 0.000 1.304 101 S CA 0.684 58.867 58.200 -0.028 0.000 1.063 101 S CB -1.144 62.043 63.200 -0.020 0.000 0.881 101 S HN 0.884 nan 8.310 nan 0.000 0.493 102 G N 3.305 112.094 108.800 -0.018 0.000 2.198 102 G HA2 -0.262 3.787 3.960 0.149 0.000 0.260 102 G HA3 -0.262 3.787 3.960 0.149 0.000 0.260 102 G C 0.492 175.389 174.900 -0.005 0.000 1.025 102 G CA 0.575 45.671 45.100 -0.007 0.000 0.769 102 G HN 1.477 nan 8.290 nan 0.000 0.507 103 S N -0.802 114.884 115.700 -0.023 0.000 2.614 103 S HA 0.552 5.112 4.470 0.149 0.000 0.230 103 S C 1.447 176.033 174.600 -0.024 0.000 0.952 103 S CA 0.626 58.809 58.200 -0.028 0.000 0.949 103 S CB 0.704 63.862 63.200 -0.070 0.000 0.786 103 S HN 1.425 nan 8.310 nan 0.000 0.478 104 G N 0.785 109.577 108.800 -0.012 0.000 2.570 104 G HA2 0.484 4.534 3.960 0.149 0.000 0.276 104 G HA3 0.484 4.534 3.960 0.149 0.000 0.276 104 G C 0.932 175.846 174.900 0.022 0.000 1.346 104 G CA -0.133 44.961 45.100 -0.010 0.000 1.034 104 G HN 1.083 nan 8.290 nan 0.000 0.512 105 G N -0.471 108.339 108.800 0.016 0.000 2.634 105 G HA2 -0.050 4.000 3.960 0.149 0.000 0.309 105 G HA3 -0.050 4.000 3.960 0.149 0.000 0.309 105 G C 1.608 176.572 174.900 0.107 0.000 1.265 105 G CA 1.199 46.320 45.100 0.035 0.000 0.998 105 G HN 1.838 nan 8.290 nan 0.000 0.551 106 G N -0.275 108.654 108.800 0.215 0.000 2.501 106 G HA2 0.119 4.169 3.960 0.149 0.000 0.220 106 G HA3 0.119 4.169 3.960 0.149 0.000 0.220 106 G C 1.630 176.726 174.900 0.328 0.000 1.114 106 G CA 1.217 46.560 45.100 0.406 0.000 0.757 106 G HN 0.717 nan 8.290 nan 0.000 0.559 107 L N -0.146 121.174 121.223 0.162 0.000 2.591 107 L HA 0.291 4.721 4.340 0.149 0.000 0.228 107 L C 1.128 178.026 176.870 0.045 0.000 1.133 107 L CA -0.180 54.690 54.840 0.050 0.000 0.880 107 L CB -0.186 41.887 42.059 0.023 0.000 1.033 107 L HN 0.134 nan 8.230 nan 0.000 0.450 108 L N 0.465 121.706 121.223 0.031 0.000 4.269 108 L HA -0.333 4.097 4.340 0.149 0.000 0.431 108 L C 1.237 178.016 176.870 -0.151 0.000 1.139 108 L CA 0.500 55.311 54.840 -0.049 0.000 0.982 108 L CB -2.364 39.676 42.059 -0.031 0.000 1.915 108 L HN 0.592 nan 8.230 nan 0.000 1.015 109 G N -1.129 107.588 108.800 -0.138 0.000 2.148 109 G HA2 -0.326 3.724 3.960 0.149 0.000 0.254 109 G HA3 -0.326 3.724 3.960 0.149 0.000 0.254 109 G C 0.602 175.300 174.900 -0.337 0.000 0.981 109 G CA 0.515 45.494 45.100 -0.202 0.000 0.670 109 G HN 0.425 nan 8.290 nan 0.000 0.528 110 L N -2.170 118.825 121.223 -0.379 0.000 2.500 110 L HA 0.487 4.916 4.340 0.149 0.000 0.219 110 L C 0.714 177.111 176.870 -0.788 0.000 1.057 110 L CA 0.208 54.630 54.840 -0.697 0.000 0.854 110 L CB 0.199 41.735 42.059 -0.871 0.000 1.078 110 L HN 0.148 nan 8.230 nan 0.000 0.480 111 F N -0.205 119.616 119.950 -0.216 0.000 2.561 111 F HA 0.663 5.293 4.527 0.173 0.000 0.321 111 F C 0.377 176.089 175.800 -0.148 0.000 1.065 111 F CA -1.125 56.764 58.000 -0.184 0.000 0.934 111 F CB 1.213 40.081 39.000 -0.220 0.000 1.215 111 F HN -0.284 nan 8.300 nan 0.000 0.471 112 A N 2.534 125.402 122.820 0.080 0.000 2.327 112 A HA 0.535 4.944 4.320 0.149 0.000 0.283 112 A C -1.990 175.604 177.584 0.017 0.000 1.127 112 A CA -1.451 50.600 52.037 0.022 0.000 0.810 112 A CB 0.477 19.481 19.000 0.007 0.000 1.066 112 A HN 0.603 nan 8.150 nan 0.000 0.492 113 P HA -0.177 nan 4.420 nan 0.000 0.215 113 P C 1.719 179.014 177.300 -0.008 0.000 1.157 113 P CA 2.157 65.257 63.100 0.000 0.000 0.874 113 P CB 0.159 31.871 31.700 0.021 0.000 0.790 114 G N -1.151 107.649 108.800 -0.000 0.000 2.442 114 G HA2 -0.218 3.831 3.960 0.149 0.000 0.219 114 G HA3 -0.218 3.831 3.960 0.149 0.000 0.219 114 G C 1.144 176.037 174.900 -0.012 0.000 1.141 114 G CA 1.740 46.839 45.100 -0.002 0.000 0.763 114 G HN 0.421 nan 8.290 nan 0.000 0.554 115 T N -2.928 111.619 114.554 -0.011 0.000 3.182 115 T HA 0.618 5.058 4.350 0.149 0.000 0.277 115 T C 2.030 176.698 174.700 -0.054 0.000 1.013 115 T CA 0.863 62.953 62.100 -0.017 0.000 0.900 115 T CB 0.830 69.705 68.868 0.012 0.000 1.098 115 T HN 0.279 nan 8.240 nan 0.000 0.543 116 A N 2.077 124.828 122.820 -0.115 0.000 2.042 116 A HA -0.167 4.242 4.320 0.149 0.000 0.222 116 A C 2.085 179.351 177.584 -0.530 0.000 1.167 116 A CA 1.448 53.285 52.037 -0.333 0.000 0.649 116 A CB -0.482 18.271 19.000 -0.411 0.000 0.809 116 A HN 0.653 nan 8.150 nan 0.000 0.457 117 Q N -1.313 118.303 119.800 -0.307 0.000 2.159 117 Q HA 0.116 4.545 4.340 0.149 0.000 0.217 117 Q C -0.246 175.667 176.000 -0.146 0.000 0.818 117 Q CA -0.349 55.295 55.803 -0.265 0.000 1.008 117 Q CB 0.339 28.966 28.738 -0.185 0.000 1.148 117 Q HN 0.498 nan 8.270 nan 0.000 0.491 118 N N 1.655 120.293 118.700 -0.103 0.000 2.645 118 N HA 0.000 4.830 4.740 0.149 0.000 0.233 118 N C 0.916 176.411 175.510 -0.024 0.000 1.058 118 N CA 0.258 53.281 53.050 -0.046 0.000 0.942 118 N CB 1.118 39.592 38.487 -0.022 0.000 1.210 118 N HN 0.174 nan 8.380 nan 0.000 0.512 119 T N -0.458 114.081 114.554 -0.025 0.000 2.849 119 T HA -0.122 4.317 4.350 0.149 0.000 0.270 119 T C 1.477 176.192 174.700 0.024 0.000 1.066 119 T CA 1.199 63.301 62.100 0.003 0.000 1.130 119 T CB -0.080 68.789 68.868 0.002 0.000 0.864 119 T HN 0.265 nan 8.240 nan 0.000 0.481 120 S N 1.069 116.779 115.700 0.017 0.000 2.561 120 S HA 0.434 4.994 4.470 0.149 0.000 0.225 120 S C 2.093 176.709 174.600 0.026 0.000 0.977 120 S CA 0.386 58.599 58.200 0.022 0.000 0.926 120 S CB -0.219 62.991 63.200 0.016 0.000 0.769 120 S HN 0.789 nan 8.310 nan 0.000 0.533 121 A N 1.313 124.150 122.820 0.028 0.000 2.303 121 A HA 0.284 4.693 4.320 0.149 0.000 0.217 121 A C 0.512 178.123 177.584 0.045 0.000 1.205 121 A CA -0.186 51.870 52.037 0.031 0.000 0.875 121 A CB 0.235 19.250 19.000 0.024 0.000 0.910 121 A HN 0.326 nan 8.150 nan 0.000 0.501 122 N N -0.139 118.600 118.700 0.064 0.000 2.312 122 N HA 0.423 5.252 4.740 0.149 0.000 0.296 122 N C -1.210 174.332 175.510 0.055 0.000 1.193 122 N CA -0.345 52.749 53.050 0.074 0.000 0.773 122 N CB 1.292 39.892 38.487 0.190 0.000 1.435 122 N HN 0.195 nan 8.380 nan 0.000 0.484 123 Q N 1.108 120.922 119.800 0.023 0.000 2.891 123 Q HA 0.488 4.918 4.340 0.149 0.000 0.242 123 Q C -1.579 174.420 176.000 -0.002 0.000 0.959 123 Q CA -0.366 55.453 55.803 0.027 0.000 0.707 123 Q CB 1.835 30.592 28.738 0.033 0.000 1.283 123 Q HN 0.338 nan 8.270 nan 0.000 0.480 124 V N 2.687 122.605 119.914 0.006 0.000 3.023 124 V HA 0.563 4.772 4.120 0.149 0.000 0.294 124 V C -1.964 174.139 176.094 0.014 0.000 1.324 124 V CA -0.500 61.785 62.300 -0.024 0.000 0.979 124 V CB 2.270 33.995 31.823 -0.162 0.000 1.093 124 V HN 0.589 nan 8.190 nan 0.000 0.434 125 I N 5.374 125.944 120.570 -0.001 0.000 2.466 125 I HA 0.876 5.136 4.170 0.149 0.000 0.289 125 I C -0.082 176.032 176.117 -0.005 0.000 1.026 125 I CA -0.474 60.838 61.300 0.019 0.000 1.078 125 I CB 1.865 39.882 38.000 0.028 0.000 1.249 125 I HN 0.904 nan 8.210 nan 0.000 0.429 126 A N 5.572 128.408 122.820 0.027 0.000 2.539 126 A HA 0.817 5.227 4.320 0.149 0.000 0.296 126 A C -1.421 176.205 177.584 0.070 0.000 1.073 126 A CA -0.518 51.533 52.037 0.023 0.000 0.700 126 A CB 2.041 21.036 19.000 -0.009 0.000 1.296 126 A HN 0.346 nan 8.150 nan 0.000 0.405 127 V N 2.587 122.581 119.914 0.134 0.000 2.334 127 V HA 0.391 4.600 4.120 0.149 0.000 0.281 127 V C -0.074 176.017 176.094 -0.005 0.000 1.016 127 V CA -0.319 62.036 62.300 0.091 0.000 0.832 127 V CB 0.907 32.894 31.823 0.273 0.000 0.999 127 V HN 0.993 nan 8.190 nan 0.000 0.439 128 E N 4.153 124.248 120.200 -0.175 0.000 2.222 128 E HA 0.670 5.110 4.350 0.149 0.000 0.272 128 E C -1.542 174.726 176.600 -0.554 0.000 0.982 128 E CA -0.740 55.558 56.400 -0.170 0.000 0.842 128 E CB 1.695 31.367 29.700 -0.046 0.000 1.144 128 E HN 0.401 nan 8.360 nan 0.000 0.397 129 F N 1.487 121.357 119.950 -0.134 0.000 2.443 129 F HA 0.231 4.842 4.527 0.140 0.000 0.369 129 F C -0.358 175.449 175.800 0.012 0.000 1.090 129 F CA -0.931 56.894 58.000 -0.291 0.000 1.129 129 F CB 1.230 39.979 39.000 -0.418 0.000 1.367 129 F HN 0.433 nan 8.300 nan 0.000 0.465 130 D N 1.659 122.072 120.400 0.021 0.000 2.317 130 D HA 0.168 4.898 4.640 0.149 0.000 0.234 130 D C 0.990 177.453 176.300 0.271 0.000 1.112 130 D CA 0.077 54.120 54.000 0.072 0.000 0.840 130 D CB 1.561 42.207 40.800 -0.258 0.000 1.078 130 D HN 0.576 nan 8.370 nan 0.000 0.486 131 T N 0.760 115.571 114.554 0.429 0.000 3.022 131 T HA 0.176 4.616 4.350 0.149 0.000 0.250 131 T C 0.474 175.480 174.700 0.509 0.000 1.060 131 T CA -0.316 62.056 62.100 0.454 0.000 1.013 131 T CB -0.028 69.075 68.868 0.391 0.000 0.982 131 T HN 0.198 nan 8.240 nan 0.000 0.508 132 F N 3.319 123.452 119.950 0.306 0.000 2.449 132 F HA 0.517 5.134 4.527 0.150 0.000 0.342 132 F C -0.663 175.256 175.800 0.199 0.000 1.127 132 F CA -2.059 56.028 58.000 0.146 0.000 0.975 132 F CB 1.438 40.484 39.000 0.077 0.000 1.146 132 F HN 0.212 nan 8.300 nan 0.000 0.444 133 Y N 3.498 123.528 120.300 -0.450 0.000 2.738 133 Y HA 0.651 5.289 4.550 0.147 0.000 0.249 133 Y C 0.225 175.822 175.900 -0.505 0.000 1.153 133 Y CA -1.178 56.721 58.100 -0.335 0.000 1.165 133 Y CB -1.060 37.307 38.460 -0.155 0.000 1.235 133 Y HN 0.571 nan 8.280 nan 0.000 0.559 134 A N 1.929 124.089 122.820 -1.099 0.000 2.563 134 A HA -0.019 4.391 4.320 0.149 0.000 0.256 134 A C 1.175 178.534 177.584 -0.376 0.000 1.056 134 A CA 0.091 51.708 52.037 -0.700 0.000 0.775 134 A CB 0.342 18.985 19.000 -0.595 0.000 0.973 134 A HN 0.556 nan 8.150 nan 0.000 0.516 135 Q N 1.595 121.237 119.800 -0.265 0.000 2.439 135 Q HA -0.155 4.275 4.340 0.149 0.000 0.211 135 Q C 1.103 176.992 176.000 -0.186 0.000 0.978 135 Q CA 1.634 57.313 55.803 -0.207 0.000 0.897 135 Q CB -0.033 28.623 28.738 -0.135 0.000 0.956 135 Q HN 1.011 nan 8.270 nan 0.000 0.483 136 D N -1.429 118.875 120.400 -0.161 0.000 2.327 136 D HA -0.039 4.691 4.640 0.149 0.000 0.205 136 D C 1.475 177.708 176.300 -0.112 0.000 0.989 136 D CA 1.019 54.953 54.000 -0.111 0.000 0.873 136 D CB 0.158 40.917 40.800 -0.069 0.000 0.955 136 D HN 0.171 nan 8.370 nan 0.000 0.515 137 S N 0.065 115.682 115.700 -0.139 0.000 2.691 137 S HA 0.078 4.637 4.470 0.149 0.000 0.241 137 S C 0.993 175.363 174.600 -0.384 0.000 1.077 137 S CA -0.404 57.725 58.200 -0.118 0.000 0.900 137 S CB -0.546 62.683 63.200 0.048 0.000 0.805 137 S HN 0.085 nan 8.310 nan 0.000 0.529 138 N N 2.962 121.336 118.700 -0.544 0.000 3.322 138 N HA 0.160 4.990 4.740 0.149 0.000 0.290 138 N C 0.635 175.433 175.510 -1.187 0.000 1.297 138 N CA 0.449 52.727 53.050 -1.285 0.000 1.167 138 N CB 0.747 38.829 38.487 -0.674 0.000 1.434 138 N HN 0.624 nan 8.380 nan 0.000 0.526 139 T N -1.900 112.117 114.554 -0.894 0.000 2.849 139 T HA -0.179 4.261 4.350 0.149 0.000 0.270 139 T C 1.603 176.107 174.700 -0.327 0.000 1.066 139 T CA 0.863 62.704 62.100 -0.432 0.000 1.130 139 T CB -0.446 68.309 68.868 -0.189 0.000 0.864 139 T HN 0.684 nan 8.240 nan 0.000 0.481 140 W N 1.787 123.064 121.300 -0.038 0.000 2.595 140 W HA 0.361 5.112 4.660 0.153 0.000 0.257 140 W C -0.342 176.126 176.519 -0.085 0.000 1.267 140 W CA -0.590 56.718 57.345 -0.063 0.000 1.300 140 W CB -0.459 28.959 29.460 -0.071 0.000 1.120 140 W HN -0.024 nan 8.180 nan 0.000 0.618 141 D N 2.638 122.872 120.400 -0.277 0.000 2.312 141 D HA 0.192 4.921 4.640 0.149 0.000 0.248 141 D C -1.866 174.250 176.300 -0.307 0.000 1.086 141 D CA -1.758 52.135 54.000 -0.177 0.000 0.948 141 D CB 0.718 41.466 40.800 -0.086 0.000 1.162 141 D HN -0.123 nan 8.370 nan 0.000 0.446 142 P HA 0.073 nan 4.420 nan 0.000 0.274 142 P C -0.224 176.649 177.300 -0.712 0.000 1.246 142 P CA -0.447 62.259 63.100 -0.657 0.000 0.795 142 P CB 0.688 31.803 31.700 -0.975 0.000 1.006 143 N N 1.119 119.470 118.700 -0.582 0.000 3.254 143 N HA 0.146 4.976 4.740 0.149 0.000 0.308 143 N C -1.199 174.050 175.510 -0.435 0.000 1.281 143 N CA -0.167 52.720 53.050 -0.270 0.000 1.212 143 N CB -1.286 37.182 38.487 -0.032 0.000 1.478 143 N HN 0.322 nan 8.380 nan 0.000 0.548 144 Y N -2.622 117.151 120.300 -0.878 0.000 2.823 144 Y HA 0.350 4.989 4.550 0.149 0.000 0.377 144 Y C -3.222 172.198 175.900 -0.800 0.000 1.158 144 Y CA -2.179 55.188 58.100 -1.221 0.000 1.269 144 Y CB -0.155 38.055 38.460 -0.417 0.000 1.444 144 Y HN -0.048 nan 8.280 nan 0.000 0.497 145 P HA 0.162 nan 4.420 nan 0.000 0.268 145 P C -0.803 176.806 177.300 0.515 0.000 1.205 145 P CA 1.061 64.294 63.100 0.221 0.000 0.771 145 P CB 0.753 32.544 31.700 0.153 0.000 0.858 146 H N 0.849 120.183 119.070 0.441 0.000 2.948 146 H HA 0.512 5.158 4.556 0.151 0.000 0.315 146 H C -1.197 174.258 175.328 0.212 0.000 1.360 146 H CA -1.089 55.196 56.048 0.394 0.000 1.125 146 H CB 0.556 30.484 29.762 0.278 0.000 1.844 146 H HN 0.217 nan 8.280 nan 0.000 0.529 147 I N 0.780 121.375 120.570 0.043 0.000 2.377 147 I HA 0.561 4.820 4.170 0.149 0.000 0.293 147 I C 0.361 176.421 176.117 -0.095 0.000 0.987 147 I CA -0.466 60.623 61.300 -0.351 0.000 1.185 147 I CB 1.899 39.625 38.000 -0.456 0.000 1.341 147 I HN 0.776 nan 8.210 nan 0.000 0.455 148 G N 6.303 115.006 108.800 -0.162 0.000 2.612 148 G HA2 0.721 4.771 3.960 0.149 0.000 0.298 148 G HA3 0.721 4.771 3.960 0.149 0.000 0.298 148 G C -1.147 173.708 174.900 -0.076 0.000 1.336 148 G CA -0.513 44.578 45.100 -0.015 0.000 0.953 148 G HN 0.448 nan 8.290 nan 0.000 0.482 149 I N 1.687 122.217 120.570 -0.067 0.000 2.330 149 I HA 0.255 4.514 4.170 0.149 0.000 0.289 149 I C -0.995 175.058 176.117 -0.107 0.000 1.001 149 I CA -0.725 60.527 61.300 -0.079 0.000 1.193 149 I CB 1.747 39.678 38.000 -0.115 0.000 1.345 149 I HN 0.218 nan 8.210 nan 0.000 0.461 150 D N 6.547 126.923 120.400 -0.040 0.000 2.256 150 D HA 0.386 5.115 4.640 0.149 0.000 0.240 150 D C -0.541 175.769 176.300 0.017 0.000 1.062 150 D CA -0.171 53.821 54.000 -0.014 0.000 0.832 150 D CB 2.594 43.440 40.800 0.077 0.000 1.135 150 D HN 0.045 nan 8.370 nan 0.000 0.484 151 V N 3.907 123.817 119.914 -0.008 0.000 2.327 151 V HA 0.209 4.419 4.120 0.149 0.000 0.272 151 V C 0.151 176.282 176.094 0.060 0.000 1.019 151 V CA -0.847 61.474 62.300 0.036 0.000 0.814 151 V CB 0.459 32.299 31.823 0.030 0.000 1.040 151 V HN 0.555 nan 8.190 nan 0.000 0.440 152 N N 1.429 120.213 118.700 0.141 0.000 2.800 152 N HA -0.177 4.653 4.740 0.149 0.000 0.250 152 N C 0.054 175.639 175.510 0.125 0.000 1.078 152 N CA 1.590 54.753 53.050 0.187 0.000 0.804 152 N CB -0.728 37.815 38.487 0.093 0.000 1.135 152 N HN 0.791 nan 8.380 nan 0.000 0.565 153 S N -0.869 114.793 115.700 -0.064 0.000 2.535 153 S HA 0.488 5.047 4.470 0.149 0.000 0.272 153 S C 0.394 174.452 174.600 -0.905 0.000 1.149 153 S CA -0.699 57.148 58.200 -0.587 0.000 0.888 153 S CB 1.141 64.152 63.200 -0.315 0.000 1.110 153 S HN 0.041 nan 8.310 nan 0.000 0.463 154 I N 3.068 122.796 120.570 -1.403 0.000 3.001 154 I HA 0.243 4.502 4.170 0.149 0.000 0.268 154 I C 1.142 176.887 176.117 -0.621 0.000 1.267 154 I CA 0.799 61.462 61.300 -1.062 0.000 1.472 154 I CB -0.277 36.936 38.000 -1.311 0.000 1.089 154 I HN 0.615 nan 8.210 nan 0.000 0.468 155 R N 1.020 121.240 120.500 -0.466 0.000 2.248 155 R HA 0.241 4.671 4.340 0.149 0.000 0.337 155 R C -0.096 176.130 176.300 -0.122 0.000 1.106 155 R CA -0.145 55.857 56.100 -0.163 0.000 0.959 155 R CB 0.237 30.479 30.300 -0.096 0.000 1.075 155 R HN 0.203 nan 8.270 nan 0.000 0.480 156 S N 2.380 118.048 115.700 -0.054 0.000 2.558 156 S HA -0.078 4.481 4.470 0.149 0.000 0.291 156 S C 1.690 176.230 174.600 -0.101 0.000 1.306 156 S CA -0.225 57.936 58.200 -0.065 0.000 1.056 156 S CB 1.185 64.385 63.200 0.001 0.000 0.836 156 S HN 0.618 nan 8.310 nan 0.000 0.504 157 V N -0.055 119.748 119.914 -0.185 0.000 3.217 157 V HA 0.270 4.480 4.120 0.149 0.000 0.264 157 V C 0.536 176.518 176.094 -0.187 0.000 1.135 157 V CA 1.127 63.289 62.300 -0.231 0.000 1.142 157 V CB -0.927 30.592 31.823 -0.506 0.000 0.754 157 V HN 0.771 nan 8.190 nan 0.000 0.484 158 K N 0.328 120.635 120.400 -0.155 0.000 2.589 158 K HA 0.538 4.948 4.320 0.149 0.000 0.265 158 K C -1.042 175.556 176.600 -0.005 0.000 0.935 158 K CA 0.214 56.468 56.287 -0.054 0.000 0.850 158 K CB 2.211 34.689 32.500 -0.036 0.000 1.372 158 K HN 0.402 nan 8.250 nan 0.000 0.420 159 T N -0.805 113.777 114.554 0.047 0.000 2.883 159 T HA 0.714 5.153 4.350 0.149 0.000 0.301 159 T C -0.804 173.990 174.700 0.156 0.000 1.158 159 T CA -0.600 61.565 62.100 0.108 0.000 1.007 159 T CB 1.441 70.357 68.868 0.080 0.000 1.186 159 T HN 0.615 nan 8.240 nan 0.000 0.499 160 V N -1.612 118.429 119.914 0.213 0.000 2.925 160 V HA 0.853 5.063 4.120 0.149 0.000 0.311 160 V C 0.025 176.310 176.094 0.320 0.000 1.104 160 V CA -1.202 61.233 62.300 0.226 0.000 0.954 160 V CB 1.379 33.316 31.823 0.192 0.000 1.022 160 V HN 1.123 nan 8.190 nan 0.000 0.427 161 K N 2.606 123.147 120.400 0.235 0.000 2.448 161 K HA 0.269 4.679 4.320 0.149 0.000 0.278 161 K C -1.024 175.794 176.600 0.363 0.000 1.009 161 K CA 0.127 56.516 56.287 0.169 0.000 0.995 161 K CB 0.299 32.681 32.500 -0.196 0.000 0.917 161 K HN 1.093 nan 8.250 nan 0.000 0.481 162 W N 2.761 124.124 121.300 0.105 0.000 2.936 162 W HA 0.462 5.213 4.660 0.152 0.000 0.338 162 W C -1.301 175.239 176.519 0.035 0.000 1.121 162 W CA -1.376 55.920 57.345 -0.082 0.000 1.209 162 W CB 1.586 30.953 29.460 -0.155 0.000 1.420 162 W HN 0.780 nan 8.180 nan 0.000 0.516 163 D N 3.505 123.609 120.400 -0.494 0.000 2.303 163 D HA 0.280 5.009 4.640 0.149 0.000 0.236 163 D C -0.697 175.048 176.300 -0.925 0.000 1.068 163 D CA -0.495 53.246 54.000 -0.431 0.000 0.830 163 D CB 1.062 41.850 40.800 -0.021 0.000 1.109 163 D HN 0.404 nan 8.370 nan 0.000 0.496 164 R N 3.812 123.853 120.500 -0.764 0.000 2.298 164 R HA 0.392 4.822 4.340 0.149 0.000 0.310 164 R C -0.475 175.625 176.300 -0.333 0.000 1.068 164 R CA -0.414 55.282 56.100 -0.673 0.000 0.957 164 R CB 0.448 30.520 30.300 -0.381 0.000 1.003 164 R HN 0.449 nan 8.270 nan 0.000 0.454 165 R N 3.526 123.880 120.500 -0.243 0.000 2.371 165 R HA 0.103 4.533 4.340 0.149 0.000 0.312 165 R C -1.164 175.078 176.300 -0.096 0.000 0.980 165 R CA -0.790 55.162 56.100 -0.247 0.000 0.867 165 R CB 1.352 31.322 30.300 -0.550 0.000 1.163 165 R HN 0.688 nan 8.270 nan 0.000 0.492 166 D N 1.100 121.460 120.400 -0.068 0.000 2.533 166 D HA 0.048 4.777 4.640 0.149 0.000 0.236 166 D C 1.237 177.534 176.300 -0.005 0.000 1.137 166 D CA 2.068 56.058 54.000 -0.017 0.000 0.867 166 D CB 0.564 41.352 40.800 -0.020 0.000 1.170 166 D HN 0.739 nan 8.370 nan 0.000 0.474 167 G N 2.682 111.500 108.800 0.029 0.000 2.180 167 G HA2 -0.331 3.718 3.960 0.149 0.000 0.263 167 G HA3 -0.331 3.718 3.960 0.149 0.000 0.263 167 G C 0.133 175.056 174.900 0.037 0.000 0.989 167 G CA 0.338 45.459 45.100 0.035 0.000 0.692 167 G HN 0.587 nan 8.290 nan 0.000 0.526 168 Q N 0.200 120.027 119.800 0.045 0.000 2.316 168 Q HA 0.545 4.975 4.340 0.149 0.000 0.264 168 Q C -0.218 175.863 176.000 0.135 0.000 0.987 168 Q CA -0.460 55.383 55.803 0.068 0.000 0.852 168 Q CB 1.658 30.391 28.738 -0.008 0.000 1.287 168 Q HN 0.223 nan 8.270 nan 0.000 0.448 169 S N 2.017 117.775 115.700 0.096 0.000 2.549 169 S HA 0.222 4.782 4.470 0.149 0.000 0.279 169 S C -0.561 174.019 174.600 -0.033 0.000 1.321 169 S CA -0.412 57.791 58.200 0.005 0.000 1.054 169 S CB 0.302 63.509 63.200 0.011 0.000 0.899 169 S HN 0.356 nan 8.310 nan 0.000 0.497 170 L N 4.602 125.607 121.223 -0.365 0.000 2.313 170 L HA 0.463 4.892 4.340 0.149 0.000 0.283 170 L C -0.524 176.067 176.870 -0.465 0.000 1.013 170 L CA -0.232 54.274 54.840 -0.557 0.000 0.816 170 L CB 1.023 42.547 42.059 -0.892 0.000 1.236 170 L HN 0.479 nan 8.230 nan 0.000 0.419 171 N N 4.075 122.597 118.700 -0.297 0.000 2.426 171 N HA 0.469 5.299 4.740 0.149 0.000 0.275 171 N C -1.280 174.060 175.510 -0.283 0.000 1.019 171 N CA -0.225 52.689 53.050 -0.227 0.000 0.941 171 N CB 2.131 40.550 38.487 -0.112 0.000 1.123 171 N HN 0.353 nan 8.380 nan 0.000 0.486 172 V N 2.852 122.498 119.914 -0.447 0.000 2.604 172 V HA 0.454 4.663 4.120 0.149 0.000 0.305 172 V C -0.429 175.391 176.094 -0.456 0.000 1.043 172 V CA -0.882 61.105 62.300 -0.521 0.000 0.888 172 V CB 2.087 33.349 31.823 -0.935 0.000 0.995 172 V HN 0.422 nan 8.190 nan 0.000 0.429 173 L N 5.631 126.733 121.223 -0.201 0.000 2.343 173 L HA 0.746 5.176 4.340 0.149 0.000 0.278 173 L C -0.844 176.028 176.870 0.004 0.000 0.996 173 L CA -0.071 54.719 54.840 -0.085 0.000 0.831 173 L CB 1.771 43.807 42.059 -0.039 0.000 1.232 173 L HN 0.455 nan 8.230 nan 0.000 0.413 174 V N 3.939 123.895 119.914 0.071 0.000 2.409 174 V HA 0.727 4.937 4.120 0.149 0.000 0.291 174 V C 0.035 176.239 176.094 0.184 0.000 1.020 174 V CA -0.163 62.245 62.300 0.179 0.000 0.848 174 V CB 1.723 33.723 31.823 0.294 0.000 0.990 174 V HN 0.884 nan 8.190 nan 0.000 0.430 175 T N 1.781 116.398 114.554 0.105 0.000 2.900 175 T HA 0.779 5.218 4.350 0.149 0.000 0.295 175 T C -1.178 173.449 174.700 -0.121 0.000 1.044 175 T CA -0.628 61.452 62.100 -0.033 0.000 0.995 175 T CB 2.145 70.976 68.868 -0.062 0.000 1.072 175 T HN 0.352 nan 8.240 nan 0.000 0.473 176 F N 2.791 122.365 119.950 -0.625 0.000 2.507 176 F HA 0.573 5.192 4.527 0.154 0.000 0.328 176 F C -0.771 174.784 175.800 -0.407 0.000 1.136 176 F CA -1.177 56.459 58.000 -0.606 0.000 0.930 176 F CB 1.714 40.050 39.000 -1.108 0.000 1.166 176 F HN 0.724 nan 8.300 nan 0.000 0.436 177 N N 8.297 126.429 118.700 -0.947 0.000 2.469 177 N HA 0.322 5.151 4.740 0.149 0.000 0.253 177 N C -2.093 172.815 175.510 -1.003 0.000 0.970 177 N CA -2.312 50.307 53.050 -0.717 0.000 0.940 177 N CB 2.196 40.433 38.487 -0.416 0.000 1.128 177 N HN 0.351 nan 8.380 nan 0.000 0.503 178 P HA -0.067 nan 4.420 nan 0.000 0.222 178 P C 0.899 178.035 177.300 -0.274 0.000 1.147 178 P CA 0.839 63.671 63.100 -0.448 0.000 0.790 178 P CB 0.570 32.197 31.700 -0.122 0.000 0.780 179 S N 0.201 115.753 115.700 -0.248 0.000 2.355 179 S HA -0.087 4.472 4.470 0.149 0.000 0.222 179 S C 2.018 176.519 174.600 -0.165 0.000 1.031 179 S CA 2.190 60.291 58.200 -0.165 0.000 0.993 179 S CB -1.203 61.914 63.200 -0.139 0.000 0.859 179 S HN 0.440 nan 8.310 nan 0.000 0.453 180 T N -1.280 113.146 114.554 -0.213 0.000 3.081 180 T HA 0.251 4.691 4.350 0.149 0.000 0.250 180 T C 0.586 175.172 174.700 -0.190 0.000 1.100 180 T CA -0.134 61.860 62.100 -0.176 0.000 1.038 180 T CB -0.225 68.545 68.868 -0.162 0.000 0.962 180 T HN 0.306 nan 8.240 nan 0.000 0.516 181 R N 0.476 120.800 120.500 -0.293 0.000 3.758 181 R HA -0.122 4.307 4.340 0.149 0.000 0.299 181 R C -1.188 175.059 176.300 -0.090 0.000 1.182 181 R CA 0.475 56.456 56.100 -0.198 0.000 0.809 181 R CB -2.394 27.898 30.300 -0.013 0.000 1.249 181 R HN 0.450 nan 8.270 nan 0.000 0.497 182 N N 0.731 119.289 118.700 -0.236 0.000 2.434 182 N HA 0.299 5.128 4.740 0.149 0.000 0.272 182 N C -0.836 174.694 175.510 0.034 0.000 1.040 182 N CA -0.461 52.545 53.050 -0.075 0.000 0.956 182 N CB 1.133 39.560 38.487 -0.100 0.000 1.108 182 N HN 0.077 nan 8.380 nan 0.000 0.481 183 L N 2.921 124.283 121.223 0.231 0.000 2.262 183 L HA 0.439 4.869 4.340 0.149 0.000 0.288 183 L C -0.936 176.048 176.870 0.191 0.000 1.035 183 L CA -0.328 54.698 54.840 0.309 0.000 0.820 183 L CB 0.353 42.643 42.059 0.386 0.000 1.204 183 L HN 0.467 nan 8.230 nan 0.000 0.424 184 D N 4.234 124.709 120.400 0.125 0.000 2.185 184 D HA 0.488 5.218 4.640 0.149 0.000 0.247 184 D C -0.871 175.497 176.300 0.114 0.000 1.027 184 D CA -0.147 53.910 54.000 0.095 0.000 0.861 184 D CB 2.656 43.479 40.800 0.039 0.000 1.202 184 D HN 0.239 nan 8.370 nan 0.000 0.453 185 V N 1.929 121.907 119.914 0.107 0.000 2.531 185 V HA 0.375 4.584 4.120 0.149 0.000 0.301 185 V C -0.187 175.960 176.094 0.088 0.000 1.034 185 V CA -0.752 61.614 62.300 0.110 0.000 0.865 185 V CB 2.112 34.000 31.823 0.109 0.000 0.995 185 V HN 0.283 nan 8.190 nan 0.000 0.424 186 V N 3.671 123.627 119.914 0.070 0.000 2.525 186 V HA 0.898 5.108 4.120 0.149 0.000 0.299 186 V C 0.026 176.149 176.094 0.049 0.000 1.034 186 V CA -0.425 61.912 62.300 0.061 0.000 0.863 186 V CB 1.749 33.590 31.823 0.030 0.000 0.999 186 V HN 1.019 nan 8.190 nan 0.000 0.423 187 A N 3.462 126.344 122.820 0.104 0.000 2.414 187 A HA 1.010 5.420 4.320 0.149 0.000 0.306 187 A C -0.199 177.455 177.584 0.117 0.000 1.054 187 A CA -0.409 51.672 52.037 0.073 0.000 0.724 187 A CB 2.042 21.115 19.000 0.121 0.000 1.267 187 A HN 1.004 nan 8.150 nan 0.000 0.418 188 T N -1.072 113.475 114.554 -0.012 0.000 2.900 188 T HA 0.694 5.134 4.350 0.149 0.000 0.303 188 T C -0.900 173.751 174.700 -0.083 0.000 1.142 188 T CA -0.470 61.638 62.100 0.013 0.000 1.007 188 T CB 0.817 69.697 68.868 0.020 0.000 1.156 188 T HN 0.446 nan 8.240 nan 0.000 0.490 189 Y N 0.817 121.205 120.300 0.148 0.000 2.432 189 Y HA 0.404 5.044 4.550 0.150 0.000 0.322 189 Y C 2.253 178.183 175.900 0.049 0.000 1.246 189 Y CA -0.393 57.766 58.100 0.097 0.000 1.268 189 Y CB 1.748 40.285 38.460 0.128 0.000 1.276 189 Y HN 0.921 nan 8.280 nan 0.000 0.499 190 S N -0.877 114.956 115.700 0.221 0.000 2.493 190 S HA -0.200 4.359 4.470 0.149 0.000 0.243 190 S C 0.945 175.600 174.600 0.091 0.000 0.991 190 S CA 1.513 59.782 58.200 0.116 0.000 0.957 190 S CB -0.368 62.884 63.200 0.087 0.000 0.756 190 S HN 0.832 nan 8.310 nan 0.000 0.521 191 D N -0.033 120.433 120.400 0.110 0.000 2.339 191 D HA 0.233 4.962 4.640 0.149 0.000 0.217 191 D C 1.423 177.760 176.300 0.062 0.000 1.050 191 D CA 0.640 54.680 54.000 0.067 0.000 0.856 191 D CB -0.376 40.452 40.800 0.048 0.000 0.922 191 D HN 0.582 nan 8.370 nan 0.000 0.518 192 G N 0.004 108.852 108.800 0.079 0.000 2.234 192 G HA2 -0.261 3.789 3.960 0.149 0.000 0.235 192 G HA3 -0.261 3.789 3.960 0.149 0.000 0.235 192 G C 0.472 175.397 174.900 0.042 0.000 0.997 192 G CA 0.148 45.278 45.100 0.049 0.000 0.623 192 G HN 0.418 nan 8.290 nan 0.000 0.514 193 T N 1.688 116.291 114.554 0.083 0.000 2.866 193 T HA 0.369 4.809 4.350 0.149 0.000 0.293 193 T C 0.450 175.122 174.700 -0.047 0.000 1.005 193 T CA 0.856 62.974 62.100 0.029 0.000 1.162 193 T CB 0.999 69.967 68.868 0.168 0.000 0.968 193 T HN 0.640 nan 8.240 nan 0.000 0.530 194 R N 2.224 122.578 120.500 -0.244 0.000 2.670 194 R HA 0.517 4.947 4.340 0.149 0.000 0.289 194 R C -1.659 174.369 176.300 -0.454 0.000 0.965 194 R CA -0.765 55.202 56.100 -0.222 0.000 0.899 194 R CB 1.089 31.340 30.300 -0.083 0.000 1.173 194 R HN 0.602 nan 8.270 nan 0.000 0.456 195 Y N 1.118 121.477 120.300 0.098 0.000 2.425 195 Y HA 0.418 5.059 4.550 0.152 0.000 0.344 195 Y C -0.479 175.462 175.900 0.068 0.000 0.969 195 Y CA -0.813 57.352 58.100 0.110 0.000 1.052 195 Y CB 2.455 41.015 38.460 0.167 0.000 1.215 195 Y HN 0.487 nan 8.280 nan 0.000 0.451 196 E N 1.592 121.906 120.200 0.190 0.000 2.340 196 E HA 0.744 5.183 4.350 0.149 0.000 0.273 196 E C -1.719 174.952 176.600 0.118 0.000 0.891 196 E CA -1.120 55.354 56.400 0.124 0.000 0.757 196 E CB 3.469 33.215 29.700 0.077 0.000 1.231 196 E HN 0.343 nan 8.360 nan 0.000 0.439 197 V N 1.298 121.273 119.914 0.101 0.000 2.924 197 V HA 0.592 4.801 4.120 0.149 0.000 0.300 197 V C -1.669 174.490 176.094 0.108 0.000 1.227 197 V CA -0.247 62.113 62.300 0.100 0.000 0.954 197 V CB 2.171 34.046 31.823 0.087 0.000 1.055 197 V HN 0.662 nan 8.190 nan 0.000 0.429 198 S N 5.312 121.086 115.700 0.123 0.000 2.570 198 S HA 0.881 5.441 4.470 0.149 0.000 0.286 198 S C -1.814 172.924 174.600 0.229 0.000 1.099 198 S CA -0.403 57.883 58.200 0.144 0.000 0.913 198 S CB 1.864 65.117 63.200 0.089 0.000 1.085 198 S HN 1.203 nan 8.310 nan 0.000 0.480 199 Y N 1.498 121.839 120.300 0.068 0.000 2.482 199 Y HA 0.416 5.056 4.550 0.150 0.000 0.334 199 Y C -1.011 174.940 175.900 0.084 0.000 1.091 199 Y CA -0.518 57.624 58.100 0.069 0.000 1.027 199 Y CB 1.430 39.934 38.460 0.074 0.000 1.306 199 Y HN 0.763 nan 8.280 nan 0.000 0.446 200 E N 5.190 125.088 120.200 -0.503 0.000 2.194 200 E HA 0.539 4.978 4.350 0.149 0.000 0.284 200 E C -1.880 174.447 176.600 -0.456 0.000 1.035 200 E CA -0.456 55.733 56.400 -0.351 0.000 0.836 200 E CB 1.339 30.872 29.700 -0.278 0.000 1.070 200 E HN 0.513 nan 8.360 nan 0.000 0.401 201 V N 4.576 124.460 119.914 -0.050 0.000 2.851 201 V HA 0.215 4.425 4.120 0.149 0.000 0.307 201 V C -1.569 174.602 176.094 0.128 0.000 1.129 201 V CA -0.876 61.452 62.300 0.047 0.000 0.932 201 V CB 2.133 34.094 31.823 0.229 0.000 1.024 201 V HN 0.786 nan 8.190 nan 0.000 0.426 202 D N 4.485 124.912 120.400 0.044 0.000 2.396 202 D HA 0.196 4.925 4.640 0.149 0.000 0.225 202 D C 1.172 177.431 176.300 -0.068 0.000 1.121 202 D CA 0.208 54.219 54.000 0.018 0.000 0.853 202 D CB 1.945 42.715 40.800 -0.051 0.000 1.043 202 D HN 0.629 nan 8.370 nan 0.000 0.500 203 V N 3.131 122.973 119.914 -0.120 0.000 2.720 203 V HA -0.187 4.022 4.120 0.149 0.000 0.256 203 V C 2.050 177.979 176.094 -0.275 0.000 1.082 203 V CA 1.032 63.217 62.300 -0.193 0.000 1.101 203 V CB -0.633 31.021 31.823 -0.282 0.000 0.693 203 V HN 0.403 nan 8.190 nan 0.000 0.479 204 R N 2.006 122.180 120.500 -0.543 0.000 2.152 204 R HA -0.069 4.361 4.340 0.149 0.000 0.232 204 R C 2.405 178.371 176.300 -0.557 0.000 1.117 204 R CA 1.615 57.033 56.100 -1.137 0.000 0.981 204 R CB -0.516 28.980 30.300 -1.339 0.000 0.870 204 R HN 0.800 nan 8.270 nan 0.000 0.451 205 S N -0.900 114.632 115.700 -0.280 0.000 2.593 205 S HA 0.088 4.647 4.470 0.149 0.000 0.217 205 S C 1.504 176.086 174.600 -0.031 0.000 0.966 205 S CA -0.050 58.077 58.200 -0.122 0.000 0.914 205 S CB 0.606 63.754 63.200 -0.087 0.000 0.776 205 S HN 0.022 nan 8.310 nan 0.000 0.523 206 V N 0.192 120.094 119.914 -0.020 0.000 3.090 206 V HA 0.438 4.648 4.120 0.149 0.000 0.237 206 V C 0.376 176.519 176.094 0.083 0.000 1.209 206 V CA 0.268 62.589 62.300 0.034 0.000 1.209 206 V CB 0.025 31.864 31.823 0.027 0.000 0.971 206 V HN 0.380 nan 8.190 nan 0.000 0.477 207 L N 1.890 123.192 121.223 0.131 0.000 2.341 207 L HA 0.531 4.960 4.340 0.149 0.000 0.267 207 L C -2.469 174.654 176.870 0.422 0.000 1.009 207 L CA -1.925 53.041 54.840 0.210 0.000 0.819 207 L CB 2.305 44.462 42.059 0.164 0.000 1.323 207 L HN 0.026 nan 8.230 nan 0.000 0.425 208 P HA 0.071 nan 4.420 nan 0.000 0.273 208 P C -0.127 177.223 177.300 0.084 0.000 1.250 208 P CA -0.232 63.011 63.100 0.239 0.000 0.793 208 P CB 0.895 32.672 31.700 0.128 0.000 1.011 209 E N -0.395 119.564 120.200 -0.402 0.000 2.118 209 E HA -0.148 4.291 4.350 0.149 0.000 0.195 209 E C -0.095 176.305 176.600 -0.334 0.000 0.992 209 E CA 1.471 57.359 56.400 -0.853 0.000 0.804 209 E CB -0.072 29.165 29.700 -0.772 0.000 0.741 209 E HN 0.477 nan 8.360 nan 0.000 0.458 210 W N 0.531 121.763 121.300 -0.113 0.000 2.573 210 W HA 0.380 5.125 4.660 0.141 0.000 0.326 210 W C -0.256 176.247 176.519 -0.026 0.000 1.049 210 W CA -0.703 56.616 57.345 -0.045 0.000 1.220 210 W CB 1.323 30.716 29.460 -0.112 0.000 1.373 210 W HN -0.253 nan 8.180 nan 0.000 0.507 211 V N 0.145 120.178 119.914 0.199 0.000 3.182 211 V HA 0.700 4.910 4.120 0.149 0.000 0.308 211 V C -0.764 175.356 176.094 0.043 0.000 1.240 211 V CA -1.837 60.513 62.300 0.083 0.000 1.063 211 V CB 2.214 34.047 31.823 0.017 0.000 1.076 211 V HN 0.563 nan 8.190 nan 0.000 0.446 212 R N 0.221 120.686 120.500 -0.058 0.000 2.803 212 R HA 0.863 5.293 4.340 0.149 0.000 0.276 212 R C -1.135 174.990 176.300 -0.292 0.000 0.978 212 R CA -0.586 55.450 56.100 -0.107 0.000 0.939 212 R CB 2.309 32.548 30.300 -0.101 0.000 1.179 212 R HN 1.008 nan 8.270 nan 0.000 0.472 213 V N -1.339 118.399 119.914 -0.293 0.000 2.815 213 V HA 1.022 5.232 4.120 0.149 0.000 0.314 213 V C 0.073 175.903 176.094 -0.441 0.000 1.064 213 V CA -0.383 61.617 62.300 -0.500 0.000 0.952 213 V CB 1.673 33.273 31.823 -0.373 0.000 1.020 213 V HN 0.964 nan 8.190 nan 0.000 0.439 214 G N 1.471 109.697 108.800 -0.956 0.000 2.428 214 G HA2 0.618 4.667 3.960 0.149 0.000 0.305 214 G HA3 0.618 4.667 3.960 0.149 0.000 0.305 214 G C -2.094 172.188 174.900 -1.030 0.000 1.260 214 G CA -0.670 43.956 45.100 -0.790 0.000 0.853 214 G HN 0.712 nan 8.290 nan 0.000 0.480 215 F N -0.063 119.693 119.950 -0.323 0.000 2.577 215 F HA 0.852 5.428 4.527 0.082 0.000 0.318 215 F C 0.455 176.303 175.800 0.081 0.000 1.065 215 F CA -0.818 57.113 58.000 -0.115 0.000 0.929 215 F CB 2.635 41.417 39.000 -0.363 0.000 1.237 215 F HN 0.526 nan 8.300 nan 0.000 0.468 216 S N 0.953 116.731 115.700 0.131 0.000 2.549 216 S HA 0.946 5.506 4.470 0.149 0.000 0.280 216 S C -1.406 173.104 174.600 -0.150 0.000 1.109 216 S CA -0.262 57.877 58.200 -0.102 0.000 0.905 216 S CB 1.511 64.453 63.200 -0.430 0.000 1.081 216 S HN 1.102 nan 8.310 nan 0.000 0.477 217 A N 1.726 124.419 122.820 -0.212 0.000 2.606 217 A HA 0.991 5.401 4.320 0.149 0.000 0.293 217 A C -0.946 176.428 177.584 -0.351 0.000 1.082 217 A CA -0.174 51.638 52.037 -0.375 0.000 0.685 217 A CB 1.165 19.837 19.000 -0.547 0.000 1.284 217 A HN 1.791 nan 8.150 nan 0.000 0.408 218 A N 0.006 122.586 122.820 -0.401 0.000 2.610 218 A HA 0.889 5.299 4.320 0.149 0.000 0.291 218 A C -0.749 176.793 177.584 -0.069 0.000 1.086 218 A CA -0.238 51.688 52.037 -0.185 0.000 0.677 218 A CB 1.303 20.243 19.000 -0.100 0.000 1.278 218 A HN 1.566 nan 8.150 nan 0.000 0.414 219 S N -0.477 115.236 115.700 0.022 0.000 2.619 219 S HA 0.660 5.219 4.470 0.149 0.000 0.280 219 S C 0.555 175.173 174.600 0.030 0.000 1.150 219 S CA -0.021 58.232 58.200 0.088 0.000 0.978 219 S CB 1.705 65.026 63.200 0.202 0.000 1.041 219 S HN 1.444 nan 8.310 nan 0.000 0.485 220 G N 1.328 110.111 108.800 -0.029 0.000 3.380 220 G HA2 0.218 4.267 3.960 0.149 0.000 0.188 220 G HA3 0.218 4.267 3.960 0.149 0.000 0.188 220 G C 0.608 175.497 174.900 -0.018 0.000 1.892 220 G CA -0.103 44.971 45.100 -0.043 0.000 0.912 220 G HN 0.659 nan 8.290 nan 0.000 0.609 221 E N 0.006 120.164 120.200 -0.071 0.000 2.152 221 E HA 0.015 4.454 4.350 0.149 0.000 0.192 221 E C 0.511 177.127 176.600 0.026 0.000 0.983 221 E CA 0.485 56.879 56.400 -0.009 0.000 0.818 221 E CB 0.153 29.831 29.700 -0.036 0.000 0.758 221 E HN 0.202 nan 8.360 nan 0.000 0.467 222 Q N -0.110 119.595 119.800 -0.158 0.000 2.222 222 Q HA 0.318 4.747 4.340 0.149 0.000 0.252 222 Q C -0.932 175.017 176.000 -0.085 0.000 0.926 222 Q CA -0.328 55.330 55.803 -0.241 0.000 0.899 222 Q CB 0.873 29.379 28.738 -0.386 0.000 1.250 222 Q HN 0.095 nan 8.270 nan 0.000 0.441 223 Y N -1.880 118.397 120.300 -0.038 0.000 2.644 223 Y HA 0.774 5.412 4.550 0.146 0.000 0.338 223 Y C -0.864 175.042 175.900 0.010 0.000 1.119 223 Y CA -1.312 56.792 58.100 0.007 0.000 1.060 223 Y CB 1.432 39.898 38.460 0.009 0.000 1.294 223 Y HN 0.605 nan 8.280 nan 0.000 0.472 224 Q N -0.906 119.007 119.800 0.188 0.000 2.791 224 Q HA 0.438 4.867 4.340 0.149 0.000 0.280 224 Q C -1.691 174.265 176.000 -0.075 0.000 0.928 224 Q CA -0.969 54.844 55.803 0.017 0.000 0.819 224 Q CB 1.562 30.237 28.738 -0.106 0.000 1.552 224 Q HN 0.897 nan 8.270 nan 0.000 0.410 225 T N -0.814 113.697 114.554 -0.072 0.000 2.910 225 T HA 0.489 4.929 4.350 0.149 0.000 0.293 225 T C -0.624 173.952 174.700 -0.206 0.000 1.015 225 T CA -0.250 61.831 62.100 -0.031 0.000 1.094 225 T CB 0.355 69.242 68.868 0.033 0.000 0.968 225 T HN 0.606 nan 8.240 nan 0.000 0.521 226 H N 0.444 119.563 119.070 0.082 0.000 2.791 226 H HA 0.406 5.059 4.556 0.163 0.000 0.272 226 H C -0.429 174.924 175.328 0.042 0.000 1.188 226 H CA -0.563 55.527 56.048 0.071 0.000 1.436 226 H CB 0.670 30.438 29.762 0.011 0.000 1.467 226 H HN 0.650 nan 8.280 nan 0.000 0.500 227 T N 3.731 118.385 114.554 0.166 0.000 2.753 227 T HA 0.171 4.610 4.350 0.149 0.000 0.297 227 T C 0.018 174.795 174.700 0.129 0.000 0.981 227 T CA -0.652 61.519 62.100 0.117 0.000 0.956 227 T CB 0.544 69.482 68.868 0.117 0.000 0.936 227 T HN 0.224 nan 8.240 nan 0.000 0.463 228 L N 4.095 125.310 121.223 -0.013 0.000 2.315 228 L HA 0.332 4.761 4.340 0.149 0.000 0.283 228 L C 1.008 177.953 176.870 0.126 0.000 1.089 228 L CA 0.399 55.196 54.840 -0.071 0.000 0.833 228 L CB 0.314 42.091 42.059 -0.470 0.000 1.170 228 L HN 0.626 nan 8.230 nan 0.000 0.442 229 E N 1.842 122.191 120.200 0.250 0.000 2.166 229 E HA 0.115 4.554 4.350 0.149 0.000 0.192 229 E C -0.094 176.739 176.600 0.388 0.000 0.967 229 E CA 0.674 57.258 56.400 0.307 0.000 0.840 229 E CB 0.321 30.142 29.700 0.203 0.000 0.795 229 E HN 0.745 nan 8.360 nan 0.000 0.470 230 S N -0.879 115.060 115.700 0.398 0.000 2.596 230 S HA 0.555 5.115 4.470 0.149 0.000 0.270 230 S C -2.031 172.895 174.600 0.544 0.000 1.155 230 S CA -1.050 57.349 58.200 0.331 0.000 0.827 230 S CB 1.861 65.188 63.200 0.212 0.000 1.130 230 S HN 0.221 nan 8.310 nan 0.000 0.467 231 W N 1.854 123.325 121.300 0.285 0.000 3.827 231 W HA 0.623 5.388 4.660 0.176 0.000 0.307 231 W C -1.666 175.121 176.519 0.447 0.000 1.204 231 W CA -0.209 57.403 57.345 0.445 0.000 1.250 231 W CB 1.282 31.074 29.460 0.554 0.000 1.281 231 W HN 1.292 nan 8.180 nan 0.000 0.494 232 S N 5.007 120.904 115.700 0.328 0.000 2.536 232 S HA 0.877 5.437 4.470 0.149 0.000 0.287 232 S C -1.622 172.876 174.600 -0.170 0.000 1.101 232 S CA -0.587 57.588 58.200 -0.043 0.000 0.950 232 S CB 2.400 65.604 63.200 0.006 0.000 1.056 232 S HN 0.686 nan 8.310 nan 0.000 0.481 233 F N 1.329 120.792 119.950 -0.811 0.000 2.601 233 F HA 0.762 5.393 4.527 0.173 0.000 0.309 233 F C -0.719 174.667 175.800 -0.689 0.000 1.089 233 F CA 0.011 57.559 58.000 -0.754 0.000 0.940 233 F CB 2.274 40.599 39.000 -1.125 0.000 1.273 233 F HN 0.885 nan 8.300 nan 0.000 0.450 234 T N 2.978 116.896 114.554 -1.061 0.000 2.982 234 T HA 0.685 5.125 4.350 0.149 0.000 0.321 234 T C -1.816 172.476 174.700 -0.679 0.000 1.229 234 T CA -0.229 61.482 62.100 -0.647 0.000 1.044 234 T CB 1.089 69.752 68.868 -0.342 0.000 1.184 234 T HN 1.074 nan 8.240 nan 0.000 0.477 235 S N 2.199 117.725 115.700 -0.289 0.000 2.533 235 S HA 0.805 5.365 4.470 0.149 0.000 0.271 235 S C -1.155 173.453 174.600 0.014 0.000 1.143 235 S CA -0.750 57.410 58.200 -0.067 0.000 0.891 235 S CB 1.995 65.262 63.200 0.112 0.000 1.105 235 S HN 0.766 nan 8.310 nan 0.000 0.468 236 T N 2.845 117.418 114.554 0.031 0.000 2.971 236 T HA 0.436 4.876 4.350 0.149 0.000 0.304 236 T C -0.530 174.184 174.700 0.024 0.000 1.038 236 T CA -0.677 61.435 62.100 0.019 0.000 1.007 236 T CB 0.974 69.838 68.868 -0.006 0.000 1.055 236 T HN 0.674 nan 8.240 nan 0.000 0.451 237 L N 3.756 124.981 121.223 0.003 0.000 2.410 237 L HA 0.489 4.918 4.340 0.149 0.000 0.273 237 L C -0.387 176.477 176.870 -0.009 0.000 1.152 237 L CA -0.264 54.565 54.840 -0.018 0.000 0.855 237 L CB 0.245 42.254 42.059 -0.083 0.000 1.129 237 L HN 0.393 nan 8.230 nan 0.000 0.463 238 L N 1.890 123.112 121.223 -0.001 0.000 2.333 238 L HA 0.473 4.902 4.340 0.149 0.000 0.263 238 L C -0.481 176.386 176.870 -0.005 0.000 1.014 238 L CA -0.978 53.857 54.840 -0.009 0.000 0.820 238 L CB 1.935 43.981 42.059 -0.022 0.000 1.352 238 L HN 0.263 nan 8.230 nan 0.000 0.421 239 Y N -0.639 119.655 120.300 -0.009 0.000 2.319 239 Y HA 0.477 5.116 4.550 0.149 0.000 0.328 239 Y C 0.578 176.470 175.900 -0.013 0.000 1.133 239 Y CA -0.848 57.249 58.100 -0.005 0.000 1.265 239 Y CB 1.400 39.857 38.460 -0.005 0.000 1.218 239 Y HN 0.670 nan 8.280 nan 0.000 0.508 240 T N 0.000 114.550 114.554 -0.007 0.000 3.816 240 T HA 0.000 4.440 4.350 0.149 0.000 0.228 240 T CA 0.000 62.089 62.100 -0.019 0.000 1.349 240 T CB 0.000 68.855 68.868 -0.022 0.000 0.612 240 T HN 0.000 nan 8.240 nan 0.000 0.658