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 2phr_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 0.000 176.344 176.300 0.074 0.000 2.045 2 D CA 0.000 54.052 54.000 0.087 0.000 0.868 2 D CB 0.000 40.834 40.800 0.057 0.000 0.688 3 S N 0.435 116.190 115.700 0.092 0.000 2.536 3 S HA 0.813 5.387 4.470 0.173 0.000 0.287 3 S C -1.085 173.584 174.600 0.115 0.000 1.101 3 S CA -0.780 57.470 58.200 0.083 0.000 0.950 3 S CB 2.911 66.140 63.200 0.049 0.000 1.056 3 S HN 0.124 nan 8.310 nan 0.000 0.481 4 L N 1.550 122.847 121.223 0.124 0.000 2.505 4 L HA 0.860 5.304 4.340 0.173 0.000 0.259 4 L C -1.091 175.837 176.870 0.097 0.000 0.952 4 L CA 0.222 55.160 54.840 0.162 0.000 0.840 4 L CB 2.110 44.330 42.059 0.268 0.000 1.358 4 L HN 1.208 nan 8.230 nan 0.000 0.409 5 S N 2.741 118.471 115.700 0.050 0.000 2.550 5 S HA 0.929 5.503 4.470 0.173 0.000 0.270 5 S C -1.155 173.383 174.600 -0.102 0.000 1.145 5 S CA -0.583 57.540 58.200 -0.129 0.000 0.852 5 S CB 1.624 64.743 63.200 -0.136 0.000 1.119 5 S HN 1.112 nan 8.310 nan 0.000 0.465 6 F N -1.410 118.402 119.950 -0.230 0.000 2.678 6 F HA 0.937 5.566 4.527 0.170 0.000 0.308 6 F C -0.420 175.161 175.800 -0.365 0.000 1.118 6 F CA -0.646 57.131 58.000 -0.372 0.000 0.959 6 F CB 1.129 39.733 39.000 -0.658 0.000 1.305 6 F HN 0.959 nan 8.300 nan 0.000 0.443 7 G N 1.089 109.801 108.800 -0.147 0.000 2.687 7 G HA2 0.626 4.690 3.960 0.173 0.000 0.301 7 G HA3 0.626 4.690 3.960 0.173 0.000 0.301 7 G C -2.377 172.389 174.900 -0.223 0.000 1.416 7 G CA -0.725 44.302 45.100 -0.121 0.000 1.005 7 G HN 0.516 nan 8.290 nan 0.000 0.509 8 F N 2.740 122.658 119.950 -0.053 0.000 2.359 8 F HA 0.357 5.003 4.527 0.200 0.000 0.370 8 F C -1.673 173.971 175.800 -0.261 0.000 1.077 8 F CA -2.114 55.743 58.000 -0.237 0.000 1.136 8 F CB 2.702 41.357 39.000 -0.575 0.000 1.387 8 F HN 0.297 nan 8.300 nan 0.000 0.468 9 P HA -0.069 nan 4.420 nan 0.000 0.218 9 P C 0.307 177.587 177.300 -0.033 0.000 1.149 9 P CA 1.350 64.446 63.100 -0.006 0.000 0.817 9 P CB 0.249 31.947 31.700 -0.004 0.000 0.785 10 T N -5.324 109.168 114.554 -0.102 0.000 2.754 10 T HA 0.539 4.993 4.350 0.173 0.000 0.296 10 T C -1.299 173.271 174.700 -0.217 0.000 1.205 10 T CA -0.722 61.331 62.100 -0.077 0.000 1.009 10 T CB 0.847 69.745 68.868 0.050 0.000 1.368 10 T HN -0.308 nan 8.240 nan 0.000 0.509 11 F N 1.364 121.439 119.950 0.207 0.000 2.453 11 F HA 0.487 5.135 4.527 0.201 0.000 0.358 11 F C -2.606 173.302 175.800 0.179 0.000 1.129 11 F CA -2.152 55.981 58.000 0.222 0.000 1.200 11 F CB 1.234 40.322 39.000 0.147 0.000 1.431 11 F HN 0.286 nan 8.300 nan 0.000 0.503 12 P HA 0.033 nan 4.420 nan 0.000 0.269 12 P C 0.871 178.303 177.300 0.220 0.000 1.215 12 P CA 0.154 63.379 63.100 0.209 0.000 0.780 12 P CB 0.869 32.665 31.700 0.161 0.000 0.898 13 S N -0.242 115.549 115.700 0.151 0.000 2.442 13 S HA -0.169 4.405 4.470 0.173 0.000 0.236 13 S C 0.829 175.503 174.600 0.124 0.000 1.007 13 S CA 0.971 59.241 58.200 0.118 0.000 0.965 13 S CB -0.824 62.414 63.200 0.064 0.000 0.773 13 S HN 0.475 nan 8.310 nan 0.000 0.504 14 D N 2.239 122.719 120.400 0.132 0.000 2.517 14 D HA 0.198 4.942 4.640 0.173 0.000 0.220 14 D C -0.377 176.025 176.300 0.171 0.000 1.158 14 D CA -0.132 53.942 54.000 0.123 0.000 0.992 14 D CB 0.037 40.893 40.800 0.093 0.000 1.058 14 D HN 0.178 nan 8.370 nan 0.000 0.516 15 Q N 2.134 122.062 119.800 0.212 0.000 2.245 15 Q HA 0.338 4.782 4.340 0.173 0.000 0.256 15 Q C 0.457 176.575 176.000 0.196 0.000 0.942 15 Q CA -0.557 55.407 55.803 0.269 0.000 0.896 15 Q CB 2.061 31.039 28.738 0.400 0.000 1.272 15 Q HN 0.282 nan 8.270 nan 0.000 0.442 16 K N 0.662 121.153 120.400 0.150 0.000 2.474 16 K HA 0.199 4.623 4.320 0.173 0.000 0.202 16 K C 0.274 176.873 176.600 -0.000 0.000 1.248 16 K CA 0.192 56.522 56.287 0.071 0.000 0.946 16 K CB 0.765 33.291 32.500 0.043 0.000 1.102 16 K HN 0.385 nan 8.250 nan 0.000 0.541 17 N N 1.049 119.742 118.700 -0.013 0.000 2.251 17 N HA 0.177 5.021 4.740 0.173 0.000 0.217 17 N C -0.268 175.066 175.510 -0.295 0.000 1.124 17 N CA 0.112 53.023 53.050 -0.231 0.000 0.843 17 N CB 0.959 39.229 38.487 -0.362 0.000 1.024 17 N HN 0.077 nan 8.380 nan 0.000 0.501 18 L N 0.939 122.064 121.223 -0.164 0.000 2.334 18 L HA 0.556 5.000 4.340 0.173 0.000 0.276 18 L C -0.071 176.549 176.870 -0.417 0.000 1.014 18 L CA -0.706 53.935 54.840 -0.332 0.000 0.815 18 L CB 2.250 43.994 42.059 -0.524 0.000 1.268 18 L HN -0.185 nan 8.230 nan 0.000 0.428 19 I N 2.570 122.906 120.570 -0.390 0.000 2.312 19 I HA 0.267 4.541 4.170 0.173 0.000 0.290 19 I C -0.784 175.143 176.117 -0.315 0.000 1.008 19 I CA -0.222 60.931 61.300 -0.245 0.000 1.226 19 I CB 0.829 38.739 38.000 -0.149 0.000 1.371 19 I HN 0.316 nan 8.210 nan 0.000 0.468 20 F N 5.112 125.042 119.950 -0.033 0.000 2.410 20 F HA 0.433 5.080 4.527 0.200 0.000 0.349 20 F C 0.412 176.193 175.800 -0.032 0.000 1.117 20 F CA -0.322 57.656 58.000 -0.036 0.000 1.104 20 F CB 1.068 40.045 39.000 -0.038 0.000 1.122 20 F HN 0.384 nan 8.300 nan 0.000 0.483 21 Q N 1.604 121.484 119.800 0.133 0.000 2.394 21 Q HA 0.629 5.073 4.340 0.173 0.000 0.273 21 Q C 0.438 176.466 176.000 0.046 0.000 1.089 21 Q CA -0.617 55.224 55.803 0.064 0.000 0.812 21 Q CB 2.534 31.286 28.738 0.023 0.000 1.353 21 Q HN 0.892 nan 8.270 nan 0.000 0.438 22 G N 2.114 110.925 108.800 0.018 0.000 2.550 22 G HA2 -0.301 3.763 3.960 0.173 0.000 0.277 22 G HA3 -0.301 3.763 3.960 0.173 0.000 0.277 22 G C -0.101 174.801 174.900 0.003 0.000 1.190 22 G CA 0.302 45.401 45.100 -0.001 0.000 0.971 22 G HN 0.753 nan 8.290 nan 0.000 0.559 23 D N 1.927 122.324 120.400 -0.006 0.000 2.339 23 D HA 0.406 5.150 4.640 0.173 0.000 0.217 23 D C 1.506 177.803 176.300 -0.005 0.000 1.050 23 D CA 0.847 54.839 54.000 -0.013 0.000 0.856 23 D CB -0.151 40.638 40.800 -0.018 0.000 0.922 23 D HN 0.884 nan 8.370 nan 0.000 0.518 24 A N 1.053 123.894 122.820 0.036 0.000 2.565 24 A HA 0.168 4.592 4.320 0.173 0.000 0.237 24 A C 0.383 177.981 177.584 0.024 0.000 1.053 24 A CA 0.537 52.626 52.037 0.087 0.000 0.755 24 A CB 0.320 19.438 19.000 0.197 0.000 0.980 24 A HN 0.212 nan 8.150 nan 0.000 0.506 25 Q N 1.496 121.277 119.800 -0.031 0.000 2.527 25 Q HA 0.517 4.961 4.340 0.173 0.000 0.280 25 Q C -1.853 174.079 176.000 -0.112 0.000 0.977 25 Q CA -0.720 54.951 55.803 -0.220 0.000 0.837 25 Q CB 1.219 29.850 28.738 -0.177 0.000 1.454 25 Q HN 0.704 nan 8.270 nan 0.000 0.387 26 I N 2.072 122.549 120.570 -0.155 0.000 2.365 26 I HA 0.583 4.857 4.170 0.173 0.000 0.291 26 I C -0.264 175.847 176.117 -0.010 0.000 1.004 26 I CA 0.043 61.332 61.300 -0.017 0.000 1.311 26 I CB 1.269 39.307 38.000 0.063 0.000 1.401 26 I HN 0.751 nan 8.210 nan 0.000 0.491 27 K N 2.202 122.619 120.400 0.028 0.000 2.535 27 K HA 0.369 4.793 4.320 0.173 0.000 0.251 27 K C -0.041 176.595 176.600 0.060 0.000 0.942 27 K CA -0.630 55.676 56.287 0.030 0.000 0.798 27 K CB 1.087 33.596 32.500 0.014 0.000 1.267 27 K HN 0.560 nan 8.250 nan 0.000 0.434 28 N N 2.900 121.637 118.700 0.061 0.000 2.725 28 N HA -0.199 4.645 4.740 0.173 0.000 0.251 28 N C 0.077 175.650 175.510 0.104 0.000 1.031 28 N CA 0.884 53.977 53.050 0.072 0.000 0.720 28 N CB -1.538 36.987 38.487 0.062 0.000 0.930 28 N HN 1.029 nan 8.380 nan 0.000 0.543 29 N N -3.707 115.070 118.700 0.129 0.000 2.714 29 N HA -0.248 4.596 4.740 0.173 0.000 0.250 29 N C -0.172 175.495 175.510 0.262 0.000 1.117 29 N CA 1.391 54.551 53.050 0.184 0.000 0.719 29 N CB -1.432 37.142 38.487 0.144 0.000 1.081 29 N HN 1.244 nan 8.380 nan 0.000 0.557 30 A N -0.986 121.971 122.820 0.230 0.000 2.556 30 A HA 0.701 5.125 4.320 0.173 0.000 0.294 30 A C -0.291 177.340 177.584 0.077 0.000 1.091 30 A CA -0.514 51.667 52.037 0.240 0.000 0.704 30 A CB 1.820 20.922 19.000 0.171 0.000 1.300 30 A HN -0.026 nan 8.150 nan 0.000 0.406 31 V N 2.521 122.366 119.914 -0.115 0.000 2.406 31 V HA 0.287 4.511 4.120 0.173 0.000 0.272 31 V C -0.471 175.571 176.094 -0.087 0.000 1.043 31 V CA -0.394 61.785 62.300 -0.202 0.000 0.915 31 V CB 1.184 32.696 31.823 -0.518 0.000 0.988 31 V HN 0.770 nan 8.190 nan 0.000 0.466 32 Q N 4.963 124.747 119.800 -0.027 0.000 2.421 32 Q HA 0.383 4.827 4.340 0.173 0.000 0.242 32 Q C 0.802 176.807 176.000 0.008 0.000 1.024 32 Q CA -0.164 55.645 55.803 0.009 0.000 0.891 32 Q CB 1.555 30.303 28.738 0.017 0.000 1.222 32 Q HN 0.690 nan 8.270 nan 0.000 0.483 33 L N 0.849 122.078 121.223 0.010 0.000 2.093 33 L HA -0.098 4.346 4.340 0.173 0.000 0.208 33 L C 1.169 178.044 176.870 0.008 0.000 1.085 33 L CA 1.167 56.004 54.840 -0.006 0.000 0.755 33 L CB -0.212 41.820 42.059 -0.045 0.000 0.904 33 L HN 0.476 nan 8.230 nan 0.000 0.435 34 T N -2.448 112.143 114.554 0.062 0.000 2.895 34 T HA 0.267 4.721 4.350 0.173 0.000 0.283 34 T C -0.214 174.518 174.700 0.053 0.000 1.014 34 T CA -0.909 61.232 62.100 0.068 0.000 1.037 34 T CB 2.228 71.202 68.868 0.177 0.000 1.006 34 T HN -0.032 nan 8.240 nan 0.000 0.468 35 K N 1.378 121.790 120.400 0.020 0.000 2.485 35 K HA 0.269 4.693 4.320 0.173 0.000 0.277 35 K C -0.072 176.524 176.600 -0.006 0.000 0.990 35 K CA -0.042 56.242 56.287 -0.004 0.000 0.994 35 K CB 0.102 32.587 32.500 -0.025 0.000 0.906 35 K HN 0.944 nan 8.250 nan 0.000 0.488 36 T N 0.423 114.968 114.554 -0.016 0.000 2.900 36 T HA 0.273 4.727 4.350 0.173 0.000 0.295 36 T C -0.563 174.118 174.700 -0.032 0.000 1.044 36 T CA -1.113 60.975 62.100 -0.019 0.000 0.995 36 T CB 1.414 70.283 68.868 0.002 0.000 1.072 36 T HN 0.659 nan 8.240 nan 0.000 0.473 37 D N 1.510 121.886 120.400 -0.040 0.000 2.398 37 D HA 0.433 5.177 4.640 0.173 0.000 0.264 37 D C 2.031 178.317 176.300 -0.024 0.000 1.263 37 D CA -0.006 53.971 54.000 -0.039 0.000 1.037 37 D CB -0.352 40.420 40.800 -0.046 0.000 1.101 37 D HN 0.680 nan 8.370 nan 0.000 0.551 38 S N -1.408 114.279 115.700 -0.022 0.000 2.400 38 S HA -0.169 4.405 4.470 0.173 0.000 0.232 38 S C 1.983 176.578 174.600 -0.008 0.000 1.025 38 S CA 1.861 60.052 58.200 -0.014 0.000 0.993 38 S CB -1.640 61.552 63.200 -0.014 0.000 0.808 38 S HN 0.728 nan 8.310 nan 0.000 0.478 39 N N 0.260 118.956 118.700 -0.007 0.000 2.398 39 N HA 0.390 5.234 4.740 0.173 0.000 0.188 39 N C 1.586 177.100 175.510 0.006 0.000 1.122 39 N CA 0.872 53.923 53.050 0.001 0.000 0.866 39 N CB -0.603 37.885 38.487 0.002 0.000 0.970 39 N HN 1.474 nan 8.380 nan 0.000 0.462 40 G N -0.525 108.276 108.800 0.003 0.000 2.141 40 G HA2 -0.231 3.833 3.960 0.173 0.000 0.242 40 G HA3 -0.231 3.833 3.960 0.173 0.000 0.242 40 G C -0.179 174.730 174.900 0.015 0.000 0.982 40 G CA 0.147 45.253 45.100 0.010 0.000 0.662 40 G HN 0.737 nan 8.290 nan 0.000 0.527 41 N N 2.119 120.824 118.700 0.007 0.000 2.518 41 N HA 0.456 5.300 4.740 0.173 0.000 0.283 41 N C -2.246 173.260 175.510 -0.005 0.000 1.119 41 N CA -1.309 51.750 53.050 0.015 0.000 0.983 41 N CB 1.552 40.047 38.487 0.012 0.000 1.139 41 N HN 0.146 nan 8.380 nan 0.000 0.465 42 P HA 0.025 nan 4.420 nan 0.000 0.272 42 P C -0.723 176.434 177.300 -0.239 0.000 1.223 42 P CA -0.158 62.953 63.100 0.018 0.000 0.784 42 P CB 1.056 32.870 31.700 0.189 0.000 0.923 43 V N -1.397 118.337 119.914 -0.300 0.000 3.102 43 V HA 0.880 5.104 4.120 0.173 0.000 0.312 43 V C -0.136 175.716 176.094 -0.404 0.000 1.135 43 V CA -1.366 60.606 62.300 -0.547 0.000 1.022 43 V CB 1.223 32.880 31.823 -0.277 0.000 1.056 43 V HN 0.722 nan 8.190 nan 0.000 0.436 44 A N 0.819 123.404 122.820 -0.392 0.000 2.259 44 A HA 0.683 5.107 4.320 0.173 0.000 0.278 44 A C 0.829 178.396 177.584 -0.029 0.000 1.107 44 A CA 0.254 52.268 52.037 -0.039 0.000 0.828 44 A CB 0.019 19.064 19.000 0.073 0.000 1.111 44 A HN 2.212 nan 8.150 nan 0.000 0.498 45 S N -0.864 114.842 115.700 0.011 0.000 3.572 45 S HA -0.111 4.463 4.470 0.173 0.000 0.394 45 S C -0.035 174.557 174.600 -0.014 0.000 0.923 45 S CA 1.114 59.311 58.200 -0.005 0.000 1.291 45 S CB -1.704 61.489 63.200 -0.013 0.000 0.914 45 S HN 1.647 nan 8.310 nan 0.000 0.545 46 T N 0.111 114.662 114.554 -0.005 0.000 2.916 46 T HA 0.699 5.153 4.350 0.173 0.000 0.305 46 T C -0.860 173.826 174.700 -0.023 0.000 1.119 46 T CA -0.449 61.643 62.100 -0.013 0.000 1.008 46 T CB 1.682 70.547 68.868 -0.005 0.000 1.129 46 T HN 0.301 nan 8.240 nan 0.000 0.480 47 V N 2.309 122.201 119.914 -0.037 0.000 2.888 47 V HA 0.941 5.165 4.120 0.173 0.000 0.309 47 V C 0.322 176.384 176.094 -0.053 0.000 1.114 47 V CA -0.501 61.761 62.300 -0.062 0.000 0.940 47 V CB 2.016 33.800 31.823 -0.066 0.000 1.021 47 V HN 1.264 nan 8.190 nan 0.000 0.426 48 G N 3.090 111.849 108.800 -0.068 0.000 2.742 48 G HA2 0.800 4.864 3.960 0.173 0.000 0.296 48 G HA3 0.800 4.864 3.960 0.173 0.000 0.296 48 G C -1.621 173.255 174.900 -0.041 0.000 1.436 48 G CA -0.808 44.272 45.100 -0.034 0.000 0.928 48 G HN 0.610 nan 8.290 nan 0.000 0.520 49 R N -0.198 120.302 120.500 -0.000 0.000 2.739 49 R HA 0.695 5.139 4.340 0.173 0.000 0.271 49 R C -0.922 175.391 176.300 0.021 0.000 1.010 49 R CA -0.946 55.169 56.100 0.026 0.000 0.897 49 R CB 2.498 32.825 30.300 0.044 0.000 1.236 49 R HN 0.742 nan 8.270 nan 0.000 0.466 50 I N -1.336 119.231 120.570 -0.005 0.000 2.769 50 I HA 0.626 4.900 4.170 0.173 0.000 0.298 50 I C -1.257 174.793 176.117 -0.110 0.000 1.128 50 I CA -1.241 59.967 61.300 -0.152 0.000 1.031 50 I CB 2.121 39.942 38.000 -0.298 0.000 1.235 50 I HN 0.166 nan 8.210 nan 0.000 0.423 51 L N 4.039 125.175 121.223 -0.145 0.000 2.409 51 L HA 0.495 4.939 4.340 0.173 0.000 0.262 51 L C -0.802 176.067 176.870 -0.002 0.000 0.992 51 L CA -0.419 54.365 54.840 -0.093 0.000 0.817 51 L CB 1.990 43.968 42.059 -0.135 0.000 1.350 51 L HN 0.658 nan 8.230 nan 0.000 0.411 52 F N 1.101 121.032 119.950 -0.031 0.000 2.429 52 F HA 0.146 4.765 4.527 0.153 0.000 0.348 52 F C 1.625 177.342 175.800 -0.138 0.000 1.109 52 F CA 0.237 58.158 58.000 -0.132 0.000 1.232 52 F CB 1.453 40.259 39.000 -0.324 0.000 1.157 52 F HN 0.692 nan 8.300 nan 0.000 0.564 53 S N 4.160 119.408 115.700 -0.753 0.000 2.368 53 S HA 0.007 4.581 4.470 0.173 0.000 0.225 53 S C 1.059 175.448 174.600 -0.350 0.000 1.030 53 S CA 0.408 58.312 58.200 -0.493 0.000 0.999 53 S CB -0.836 62.075 63.200 -0.481 0.000 0.844 53 S HN 0.828 nan 8.310 nan 0.000 0.459 54 A N 2.108 124.666 122.820 -0.437 0.000 2.477 54 A HA 0.352 4.776 4.320 0.173 0.000 0.246 54 A C 0.256 177.931 177.584 0.152 0.000 1.078 54 A CA -0.425 51.598 52.037 -0.024 0.000 0.770 54 A CB -0.004 19.118 19.000 0.203 0.000 1.011 54 A HN 0.611 nan 8.150 nan 0.000 0.494 55 Q N 0.770 120.656 119.800 0.142 0.000 2.340 55 Q HA 0.419 4.863 4.340 0.173 0.000 0.249 55 Q C -0.654 175.591 176.000 0.407 0.000 0.957 55 Q CA -0.354 55.592 55.803 0.238 0.000 0.882 55 Q CB 1.384 30.243 28.738 0.201 0.000 1.235 55 Q HN 0.532 nan 8.270 nan 0.000 0.439 56 V N 1.735 121.843 119.914 0.323 0.000 2.427 56 V HA 0.102 4.326 4.120 0.173 0.000 0.286 56 V C -0.299 175.856 176.094 0.102 0.000 1.034 56 V CA -0.530 61.921 62.300 0.252 0.000 0.893 56 V CB 1.165 33.090 31.823 0.169 0.000 0.982 56 V HN 0.739 nan 8.190 nan 0.000 0.452 57 H N 3.895 122.778 119.070 -0.313 0.000 2.969 57 H HA 0.185 4.844 4.556 0.172 0.000 0.269 57 H C 0.734 175.851 175.328 -0.353 0.000 1.223 57 H CA -0.705 54.809 56.048 -0.891 0.000 1.400 57 H CB 1.043 30.090 29.762 -1.193 0.000 1.500 57 H HN 0.630 nan 8.280 nan 0.000 0.486 58 L N 7.088 128.262 121.223 -0.083 0.000 2.072 58 L HA 0.010 4.454 4.340 0.173 0.000 0.205 58 L C 0.024 177.001 176.870 0.180 0.000 1.079 58 L CA 1.045 55.953 54.840 0.113 0.000 0.752 58 L CB 0.032 42.223 42.059 0.221 0.000 0.906 58 L HN 0.622 nan 8.230 nan 0.000 0.436 59 W N -1.318 119.872 121.300 -0.183 0.000 3.074 59 W HA 0.519 5.280 4.660 0.169 0.000 0.332 59 W C -1.167 175.171 176.519 -0.302 0.000 1.253 59 W CA -0.962 56.264 57.345 -0.198 0.000 1.180 59 W CB 0.707 30.134 29.460 -0.054 0.000 1.445 59 W HN -0.061 nan 8.180 nan 0.000 0.573 60 E N 1.131 121.267 120.200 -0.107 0.000 2.255 60 E HA 0.364 4.818 4.350 0.173 0.000 0.256 60 E C 0.933 177.576 176.600 0.071 0.000 0.887 60 E CA 0.136 56.420 56.400 -0.194 0.000 0.782 60 E CB 1.803 31.339 29.700 -0.272 0.000 1.214 60 E HN 0.597 nan 8.360 nan 0.000 0.417 61 K N 1.810 122.231 120.400 0.035 0.000 1.991 61 K HA -0.198 4.226 4.320 0.173 0.000 0.212 61 K C 1.942 178.621 176.600 0.132 0.000 1.049 61 K CA 2.405 58.817 56.287 0.208 0.000 0.932 61 K CB -1.407 31.187 32.500 0.156 0.000 0.717 61 K HN 0.645 nan 8.250 nan 0.000 0.441 62 S N 1.024 116.771 115.700 0.080 0.000 2.392 62 S HA -0.199 4.375 4.470 0.173 0.000 0.232 62 S C 2.122 176.759 174.600 0.062 0.000 1.041 62 S CA 2.165 60.406 58.200 0.068 0.000 1.026 62 S CB -0.630 62.606 63.200 0.060 0.000 0.845 62 S HN 0.989 nan 8.310 nan 0.000 0.465 63 S N -0.428 115.306 115.700 0.057 0.000 2.539 63 S HA 0.595 5.169 4.470 0.173 0.000 0.221 63 S C 1.098 175.728 174.600 0.051 0.000 0.987 63 S CA 0.726 58.952 58.200 0.044 0.000 0.929 63 S CB -0.506 62.709 63.200 0.026 0.000 0.832 63 S HN 1.629 nan 8.310 nan 0.000 0.492 64 S N 0.642 116.392 115.700 0.083 0.000 3.521 64 S HA -0.225 4.349 4.470 0.173 0.000 0.328 64 S C 0.283 174.928 174.600 0.075 0.000 1.165 64 S CA 1.013 59.268 58.200 0.091 0.000 0.941 64 S CB -2.002 61.233 63.200 0.059 0.000 0.951 64 S HN 0.743 nan 8.310 nan 0.000 0.539 65 R N -0.482 120.061 120.500 0.071 0.000 2.598 65 R HA 0.784 5.228 4.340 0.173 0.000 0.279 65 R C -0.402 175.953 176.300 0.093 0.000 0.984 65 R CA -0.721 55.406 56.100 0.045 0.000 0.999 65 R CB 1.647 31.942 30.300 -0.009 0.000 1.114 65 R HN 0.241 nan 8.270 nan 0.000 0.493 66 V N 1.153 121.122 119.914 0.092 0.000 2.841 66 V HA 0.457 4.681 4.120 0.173 0.000 0.310 66 V C -0.277 175.909 176.094 0.154 0.000 1.090 66 V CA -1.119 61.282 62.300 0.169 0.000 0.930 66 V CB 1.914 33.849 31.823 0.187 0.000 1.014 66 V HN 0.957 nan 8.190 nan 0.000 0.425 67 A N 2.953 125.903 122.820 0.217 0.000 2.371 67 A HA 0.473 4.897 4.320 0.173 0.000 0.257 67 A C 0.101 177.856 177.584 0.285 0.000 1.089 67 A CA -0.150 52.022 52.037 0.225 0.000 0.794 67 A CB 0.001 19.161 19.000 0.267 0.000 1.029 67 A HN 0.970 nan 8.150 nan 0.000 0.488 68 N N 0.960 119.746 118.700 0.145 0.000 2.424 68 N HA 0.612 5.456 4.740 0.173 0.000 0.271 68 N C -1.011 174.542 175.510 0.072 0.000 0.985 68 N CA -0.515 52.547 53.050 0.020 0.000 0.921 68 N CB 0.540 38.993 38.487 -0.057 0.000 1.149 68 N HN 0.556 nan 8.380 nan 0.000 0.492 69 F N 0.722 120.702 119.950 0.050 0.000 2.603 69 F HA 0.561 5.199 4.527 0.186 0.000 0.317 69 F C -1.258 174.457 175.800 -0.141 0.000 1.066 69 F CA -0.923 56.995 58.000 -0.138 0.000 0.941 69 F CB 1.404 40.325 39.000 -0.132 0.000 1.291 69 F HN 0.305 nan 8.300 nan 0.000 0.472 70 Q N 1.097 120.872 119.800 -0.041 0.000 2.331 70 Q HA 0.562 5.006 4.340 0.173 0.000 0.272 70 Q C -1.572 174.395 176.000 -0.056 0.000 1.062 70 Q CA -1.106 54.689 55.803 -0.014 0.000 0.806 70 Q CB 2.437 31.123 28.738 -0.087 0.000 1.312 70 Q HN 0.810 nan 8.270 nan 0.000 0.431 71 S N 1.959 117.751 115.700 0.153 0.000 2.707 71 S HA 0.289 4.863 4.470 0.173 0.000 0.303 71 S C -1.392 173.395 174.600 0.311 0.000 1.132 71 S CA -0.451 57.918 58.200 0.282 0.000 1.046 71 S CB 1.078 64.375 63.200 0.161 0.000 1.004 71 S HN 0.477 nan 8.310 nan 0.000 0.483 72 Q N 4.333 124.348 119.800 0.360 0.000 2.316 72 Q HA 0.636 5.080 4.340 0.173 0.000 0.264 72 Q C -1.411 174.900 176.000 0.519 0.000 0.987 72 Q CA -0.540 55.409 55.803 0.242 0.000 0.852 72 Q CB 1.234 30.044 28.738 0.120 0.000 1.287 72 Q HN 0.745 nan 8.270 nan 0.000 0.448 73 F N -0.745 119.357 119.950 0.253 0.000 2.713 73 F HA 0.697 5.352 4.527 0.213 0.000 0.311 73 F C -1.131 174.754 175.800 0.142 0.000 1.141 73 F CA -1.010 57.151 58.000 0.269 0.000 0.939 73 F CB 1.427 40.611 39.000 0.307 0.000 1.325 73 F HN 0.278 nan 8.300 nan 0.000 0.453 74 S N 1.340 117.246 115.700 0.342 0.000 2.547 74 S HA 0.874 5.448 4.470 0.173 0.000 0.281 74 S C -1.399 173.347 174.600 0.242 0.000 1.118 74 S CA -0.558 57.725 58.200 0.138 0.000 0.947 74 S CB 1.066 64.315 63.200 0.082 0.000 1.053 74 S HN 1.074 nan 8.310 nan 0.000 0.482 75 F N 1.085 121.075 119.950 0.067 0.000 2.685 75 F HA 0.892 5.533 4.527 0.190 0.000 0.315 75 F C -0.747 175.103 175.800 0.082 0.000 1.126 75 F CA -0.804 57.229 58.000 0.055 0.000 0.950 75 F CB 1.245 40.257 39.000 0.020 0.000 1.360 75 F HN 0.540 nan 8.300 nan 0.000 0.469 76 S N 1.269 117.154 115.700 0.309 0.000 2.546 76 S HA 0.854 5.428 4.470 0.173 0.000 0.274 76 S C -1.705 173.081 174.600 0.309 0.000 1.121 76 S CA -0.865 57.464 58.200 0.214 0.000 0.887 76 S CB 1.809 65.082 63.200 0.123 0.000 1.094 76 S HN 0.893 nan 8.310 nan 0.000 0.474 77 L N 1.493 122.870 121.223 0.258 0.000 2.365 77 L HA 0.716 5.160 4.340 0.173 0.000 0.273 77 L C -0.438 176.481 176.870 0.082 0.000 1.000 77 L CA -0.662 54.271 54.840 0.156 0.000 0.819 77 L CB 2.159 44.345 42.059 0.212 0.000 1.284 77 L HN 0.807 nan 8.230 nan 0.000 0.418 78 K N 1.554 121.973 120.400 0.032 0.000 2.501 78 K HA 0.703 5.127 4.320 0.173 0.000 0.252 78 K C -1.549 175.068 176.600 0.027 0.000 0.934 78 K CA -0.328 55.979 56.287 0.033 0.000 0.797 78 K CB 2.306 34.832 32.500 0.043 0.000 1.270 78 K HN 0.548 nan 8.250 nan 0.000 0.431 79 S N 3.391 119.107 115.700 0.026 0.000 2.548 79 S HA 0.382 4.956 4.470 0.173 0.000 0.278 79 S C -2.329 172.281 174.600 0.017 0.000 1.150 79 S CA -1.058 57.160 58.200 0.030 0.000 0.907 79 S CB 1.446 64.639 63.200 -0.012 0.000 1.108 79 S HN 0.624 nan 8.310 nan 0.000 0.459 80 P HA 0.125 nan 4.420 nan 0.000 0.233 80 P C 0.212 177.505 177.300 -0.010 0.000 1.167 80 P CA 0.232 63.347 63.100 0.024 0.000 0.770 80 P CB 0.057 31.792 31.700 0.057 0.000 0.837 81 L N 0.540 121.728 121.223 -0.058 0.000 2.453 81 L HA 0.132 4.576 4.340 0.173 0.000 0.261 81 L C 2.040 178.876 176.870 -0.057 0.000 1.179 81 L CA -0.159 54.623 54.840 -0.097 0.000 0.813 81 L CB 0.468 42.386 42.059 -0.235 0.000 1.110 81 L HN -0.095 nan 8.230 nan 0.000 0.466 82 S N -0.417 115.257 115.700 -0.042 0.000 2.496 82 S HA -0.044 4.530 4.470 0.173 0.000 0.224 82 S C 0.666 175.263 174.600 -0.005 0.000 0.996 82 S CA 0.261 58.450 58.200 -0.019 0.000 0.927 82 S CB -0.323 62.869 63.200 -0.014 0.000 0.774 82 S HN 0.831 nan 8.310 nan 0.000 0.524 83 N N 1.277 119.972 118.700 -0.009 0.000 2.723 83 N HA 0.302 5.146 4.740 0.173 0.000 0.290 83 N C 0.042 175.593 175.510 0.068 0.000 1.882 83 N CA -0.308 52.772 53.050 0.050 0.000 0.851 83 N CB 0.069 38.601 38.487 0.075 0.000 1.234 83 N HN 0.230 nan 8.380 nan 0.000 0.491 84 G N -0.032 108.784 108.800 0.027 0.000 2.414 84 G HA2 0.472 4.536 3.960 0.173 0.000 0.236 84 G HA3 0.472 4.536 3.960 0.173 0.000 0.236 84 G C -0.388 174.578 174.900 0.110 0.000 1.293 84 G CA 0.129 45.231 45.100 0.003 0.000 0.869 84 G HN 0.699 nan 8.290 nan 0.000 0.556 85 A N 1.431 124.287 122.820 0.061 0.000 2.569 85 A HA 0.717 5.141 4.320 0.173 0.000 0.290 85 A C 0.284 177.999 177.584 0.218 0.000 1.136 85 A CA -0.578 51.530 52.037 0.118 0.000 0.710 85 A CB 1.447 20.315 19.000 -0.221 0.000 1.303 85 A HN 0.525 nan 8.150 nan 0.000 0.413 86 D N -0.516 120.056 120.400 0.287 0.000 2.454 86 D HA 0.391 5.135 4.640 0.173 0.000 0.219 86 D C 0.686 177.182 176.300 0.327 0.000 1.081 86 D CA 1.490 55.635 54.000 0.241 0.000 0.867 86 D CB 1.251 42.130 40.800 0.131 0.000 1.054 86 D HN 1.146 nan 8.370 nan 0.000 0.500 87 G N 1.014 110.060 108.800 0.410 0.000 2.347 87 G HA2 0.153 4.217 3.960 0.173 0.000 0.321 87 G HA3 0.153 4.217 3.960 0.173 0.000 0.321 87 G C -1.907 173.063 174.900 0.116 0.000 1.412 87 G CA -0.789 44.516 45.100 0.340 0.000 0.990 87 G HN 0.089 nan 8.290 nan 0.000 0.637 88 I N 0.007 120.649 120.570 0.120 0.000 2.785 88 I HA 0.865 5.139 4.170 0.173 0.000 0.302 88 I C -0.194 175.965 176.117 0.070 0.000 1.069 88 I CA -0.985 60.291 61.300 -0.040 0.000 1.045 88 I CB 1.970 39.829 38.000 -0.236 0.000 1.236 88 I HN 1.559 nan 8.210 nan 0.000 0.429 89 A N 5.571 128.428 122.820 0.063 0.000 2.486 89 A HA 0.602 5.026 4.320 0.173 0.000 0.300 89 A C -1.663 175.988 177.584 0.111 0.000 1.048 89 A CA -0.426 51.693 52.037 0.137 0.000 0.696 89 A CB 1.224 20.237 19.000 0.021 0.000 1.278 89 A HN 0.630 nan 8.150 nan 0.000 0.405 90 F N 3.339 123.240 119.950 -0.082 0.000 2.404 90 F HA 0.765 5.395 4.527 0.173 0.000 0.345 90 F C -0.810 174.898 175.800 -0.154 0.000 1.110 90 F CA -1.460 56.193 58.000 -0.579 0.000 1.130 90 F CB 0.645 39.302 39.000 -0.573 0.000 1.129 90 F HN 0.596 nan 8.300 nan 0.000 0.500 91 F N 5.044 124.238 119.950 -1.261 0.000 2.643 91 F HA 0.815 5.259 4.527 -0.138 0.000 0.314 91 F C -2.010 173.236 175.800 -0.922 0.000 1.096 91 F CA -2.095 55.359 58.000 -0.908 0.000 0.953 91 F CB 1.070 39.765 39.000 -0.509 0.000 1.345 91 F HN 0.292 nan 8.300 nan 0.000 0.468 92 I N 2.065 122.308 120.570 -0.545 0.000 2.499 92 I HA 0.815 5.089 4.170 0.173 0.000 0.288 92 I C -0.505 175.494 176.117 -0.197 0.000 1.048 92 I CA -0.850 60.164 61.300 -0.478 0.000 1.062 92 I CB 1.561 39.350 38.000 -0.351 0.000 1.238 92 I HN 1.066 nan 8.210 nan 0.000 0.426 93 A N 6.741 129.451 122.820 -0.183 0.000 2.568 93 A HA 0.896 5.320 4.320 0.173 0.000 0.291 93 A C -2.996 174.566 177.584 -0.037 0.000 1.159 93 A CA -1.639 50.374 52.037 -0.040 0.000 0.679 93 A CB 1.459 20.509 19.000 0.083 0.000 1.285 93 A HN 0.380 nan 8.150 nan 0.000 0.428 94 P HA 0.208 nan 4.420 nan 0.000 0.269 94 P C -2.020 175.276 177.300 -0.007 0.000 1.215 94 P CA -0.696 62.412 63.100 0.013 0.000 0.780 94 P CB 0.258 31.968 31.700 0.016 0.000 0.898 95 P HA -0.203 nan 4.420 nan 0.000 0.217 95 P C 0.515 177.794 177.300 -0.034 0.000 1.148 95 P CA 1.595 64.683 63.100 -0.020 0.000 0.828 95 P CB -0.231 31.460 31.700 -0.015 0.000 0.783 96 D N -2.649 117.735 120.400 -0.027 0.000 2.336 96 D HA -0.003 4.741 4.640 0.173 0.000 0.228 96 D C 0.236 176.522 176.300 -0.023 0.000 1.120 96 D CA 0.016 53.998 54.000 -0.030 0.000 0.839 96 D CB -1.317 39.465 40.800 -0.030 0.000 0.932 96 D HN -0.028 nan 8.370 nan 0.000 0.509 97 T N 0.576 115.121 114.554 -0.014 0.000 2.928 97 T HA 0.321 4.775 4.350 0.173 0.000 0.305 97 T C 0.130 174.826 174.700 -0.006 0.000 1.035 97 T CA 0.268 62.365 62.100 -0.004 0.000 1.145 97 T CB 0.319 69.216 68.868 0.048 0.000 0.963 97 T HN 0.429 nan 8.240 nan 0.000 0.545 98 T N 2.343 116.879 114.554 -0.030 0.000 2.865 98 T HA 0.578 5.032 4.350 0.173 0.000 0.294 98 T C 0.021 174.678 174.700 -0.070 0.000 1.119 98 T CA -1.016 61.062 62.100 -0.037 0.000 1.007 98 T CB 0.722 69.570 68.868 -0.034 0.000 1.225 98 T HN 0.560 nan 8.240 nan 0.000 0.515 99 I N 2.573 123.101 120.570 -0.071 0.000 2.662 99 I HA 0.191 4.465 4.170 0.173 0.000 0.285 99 I C -2.029 174.035 176.117 -0.089 0.000 1.161 99 I CA -1.510 59.730 61.300 -0.100 0.000 1.415 99 I CB 0.097 38.049 38.000 -0.080 0.000 1.385 99 I HN 0.469 nan 8.210 nan 0.000 0.552 100 P HA 0.020 nan 4.420 nan 0.000 0.271 100 P C -0.315 176.951 177.300 -0.056 0.000 1.218 100 P CA -0.259 62.792 63.100 -0.081 0.000 0.780 100 P CB 0.649 32.291 31.700 -0.097 0.000 0.901 101 S N 1.969 117.645 115.700 -0.039 0.000 2.525 101 S HA 0.352 4.926 4.470 0.173 0.000 0.285 101 S C 1.308 175.896 174.600 -0.021 0.000 1.283 101 S CA 0.765 58.949 58.200 -0.028 0.000 1.072 101 S CB -1.229 61.959 63.200 -0.020 0.000 0.867 101 S HN 0.884 nan 8.310 nan 0.000 0.492 102 G N 3.300 112.090 108.800 -0.018 0.000 2.176 102 G HA2 -0.270 3.794 3.960 0.173 0.000 0.252 102 G HA3 -0.270 3.794 3.960 0.173 0.000 0.252 102 G C 0.513 175.410 174.900 -0.006 0.000 1.024 102 G CA 0.584 45.680 45.100 -0.008 0.000 0.755 102 G HN 1.502 nan 8.290 nan 0.000 0.507 103 S N -0.614 115.072 115.700 -0.023 0.000 2.660 103 S HA 0.544 5.118 4.470 0.173 0.000 0.227 103 S C 1.411 175.998 174.600 -0.023 0.000 0.948 103 S CA 0.609 58.793 58.200 -0.027 0.000 0.948 103 S CB 0.635 63.794 63.200 -0.070 0.000 0.779 103 S HN 1.433 nan 8.310 nan 0.000 0.487 104 G N 0.557 109.350 108.800 -0.011 0.000 2.611 104 G HA2 0.500 4.564 3.960 0.173 0.000 0.273 104 G HA3 0.500 4.564 3.960 0.173 0.000 0.273 104 G C 0.901 175.813 174.900 0.021 0.000 1.305 104 G CA -0.134 44.961 45.100 -0.008 0.000 1.010 104 G HN 1.087 nan 8.290 nan 0.000 0.509 105 G N -0.403 108.405 108.800 0.013 0.000 2.622 105 G HA2 -0.039 4.025 3.960 0.173 0.000 0.307 105 G HA3 -0.039 4.025 3.960 0.173 0.000 0.307 105 G C 1.563 176.521 174.900 0.097 0.000 1.226 105 G CA 1.080 46.197 45.100 0.028 0.000 0.997 105 G HN 1.844 nan 8.290 nan 0.000 0.551 106 G N -0.181 108.739 108.800 0.199 0.000 2.586 106 G HA2 0.206 4.270 3.960 0.173 0.000 0.215 106 G HA3 0.206 4.270 3.960 0.173 0.000 0.215 106 G C 1.592 176.690 174.900 0.330 0.000 1.128 106 G CA 1.137 46.467 45.100 0.383 0.000 0.774 106 G HN 0.683 nan 8.290 nan 0.000 0.543 107 L N -0.239 121.082 121.223 0.163 0.000 2.591 107 L HA 0.301 4.745 4.340 0.173 0.000 0.228 107 L C 1.119 178.026 176.870 0.062 0.000 1.133 107 L CA -0.146 54.731 54.840 0.062 0.000 0.880 107 L CB -0.142 41.934 42.059 0.029 0.000 1.033 107 L HN 0.132 nan 8.230 nan 0.000 0.450 108 L N 0.430 121.675 121.223 0.038 0.000 4.137 108 L HA -0.320 4.124 4.340 0.173 0.000 0.421 108 L C 1.205 177.989 176.870 -0.144 0.000 1.162 108 L CA 0.443 55.258 54.840 -0.041 0.000 0.978 108 L CB -2.442 39.607 42.059 -0.017 0.000 1.957 108 L HN 0.575 nan 8.230 nan 0.000 0.978 109 G N -0.992 107.728 108.800 -0.133 0.000 2.155 109 G HA2 -0.328 3.736 3.960 0.173 0.000 0.257 109 G HA3 -0.328 3.736 3.960 0.173 0.000 0.257 109 G C 0.603 175.302 174.900 -0.334 0.000 0.983 109 G CA 0.546 45.527 45.100 -0.199 0.000 0.676 109 G HN 0.439 nan 8.290 nan 0.000 0.528 110 L N -2.229 118.774 121.223 -0.367 0.000 2.609 110 L HA 0.492 4.936 4.340 0.173 0.000 0.230 110 L C 0.631 177.000 176.870 -0.834 0.000 1.064 110 L CA 0.165 54.589 54.840 -0.693 0.000 0.873 110 L CB 0.229 41.789 42.059 -0.830 0.000 1.139 110 L HN 0.147 nan 8.230 nan 0.000 0.490 111 F N -0.307 119.517 119.950 -0.210 0.000 2.593 111 F HA 0.671 5.316 4.527 0.196 0.000 0.320 111 F C 0.321 176.034 175.800 -0.145 0.000 1.060 111 F CA -1.126 56.766 58.000 -0.180 0.000 0.940 111 F CB 1.235 40.104 39.000 -0.217 0.000 1.268 111 F HN -0.304 nan 8.300 nan 0.000 0.475 112 A N 2.194 125.061 122.820 0.078 0.000 2.310 112 A HA 0.565 4.989 4.320 0.173 0.000 0.299 112 A C -2.031 175.562 177.584 0.015 0.000 1.147 112 A CA -1.484 50.565 52.037 0.020 0.000 0.818 112 A CB 0.535 19.538 19.000 0.004 0.000 1.096 112 A HN 0.597 nan 8.150 nan 0.000 0.495 113 P HA -0.167 nan 4.420 nan 0.000 0.216 113 P C 1.665 178.956 177.300 -0.015 0.000 1.153 113 P CA 2.118 65.213 63.100 -0.008 0.000 0.858 113 P CB 0.186 31.895 31.700 0.015 0.000 0.789 114 G N -1.362 107.435 108.800 -0.005 0.000 2.448 114 G HA2 -0.178 3.886 3.960 0.173 0.000 0.219 114 G HA3 -0.178 3.886 3.960 0.173 0.000 0.219 114 G C 1.056 175.947 174.900 -0.014 0.000 1.127 114 G CA 1.598 46.695 45.100 -0.005 0.000 0.766 114 G HN 0.422 nan 8.290 nan 0.000 0.552 115 T N -3.404 111.141 114.554 -0.015 0.000 3.231 115 T HA 0.608 5.062 4.350 0.173 0.000 0.292 115 T C 1.927 176.600 174.700 -0.046 0.000 1.001 115 T CA 0.816 62.906 62.100 -0.018 0.000 0.920 115 T CB 0.825 69.699 68.868 0.011 0.000 1.140 115 T HN 0.221 nan 8.240 nan 0.000 0.525 116 A N 1.928 124.681 122.820 -0.112 0.000 2.032 116 A HA -0.094 4.330 4.320 0.173 0.000 0.221 116 A C 2.017 179.303 177.584 -0.497 0.000 1.165 116 A CA 1.201 53.048 52.037 -0.316 0.000 0.645 116 A CB -0.428 18.319 19.000 -0.422 0.000 0.807 116 A HN 0.639 nan 8.150 nan 0.000 0.453 117 Q N -0.967 118.656 119.800 -0.295 0.000 2.155 117 Q HA 0.128 4.572 4.340 0.173 0.000 0.220 117 Q C -0.396 175.522 176.000 -0.137 0.000 0.819 117 Q CA -0.337 55.313 55.803 -0.254 0.000 1.032 117 Q CB 0.334 28.962 28.738 -0.183 0.000 1.151 117 Q HN 0.490 nan 8.270 nan 0.000 0.487 118 N N 1.396 120.037 118.700 -0.098 0.000 2.527 118 N HA 0.018 4.862 4.740 0.173 0.000 0.236 118 N C 0.820 176.316 175.510 -0.023 0.000 0.999 118 N CA 0.191 53.215 53.050 -0.044 0.000 0.935 118 N CB 1.296 39.770 38.487 -0.022 0.000 1.132 118 N HN 0.138 nan 8.380 nan 0.000 0.511 119 T N -0.392 114.149 114.554 -0.022 0.000 2.977 119 T HA -0.074 4.380 4.350 0.173 0.000 0.271 119 T C 1.336 176.050 174.700 0.022 0.000 1.105 119 T CA 0.951 63.053 62.100 0.003 0.000 1.116 119 T CB 0.013 68.882 68.868 0.001 0.000 0.878 119 T HN 0.270 nan 8.240 nan 0.000 0.509 120 S N 0.815 116.525 115.700 0.016 0.000 2.558 120 S HA 0.496 5.070 4.470 0.173 0.000 0.217 120 S C 2.009 176.623 174.600 0.025 0.000 0.975 120 S CA 0.229 58.441 58.200 0.021 0.000 0.912 120 S CB -0.020 63.189 63.200 0.016 0.000 0.776 120 S HN 0.752 nan 8.310 nan 0.000 0.526 121 A N 1.415 124.251 122.820 0.027 0.000 2.348 121 A HA 0.323 4.747 4.320 0.173 0.000 0.224 121 A C 0.444 178.052 177.584 0.041 0.000 1.227 121 A CA -0.238 51.816 52.037 0.029 0.000 0.885 121 A CB 0.219 19.232 19.000 0.022 0.000 0.933 121 A HN 0.298 nan 8.150 nan 0.000 0.506 122 N N -0.158 118.577 118.700 0.058 0.000 2.312 122 N HA 0.432 5.276 4.740 0.173 0.000 0.296 122 N C -1.218 174.322 175.510 0.049 0.000 1.193 122 N CA -0.340 52.749 53.050 0.065 0.000 0.773 122 N CB 1.328 39.917 38.487 0.170 0.000 1.435 122 N HN 0.203 nan 8.380 nan 0.000 0.484 123 Q N 1.127 120.939 119.800 0.020 0.000 2.891 123 Q HA 0.469 4.913 4.340 0.173 0.000 0.242 123 Q C -1.639 174.358 176.000 -0.004 0.000 0.959 123 Q CA -0.346 55.471 55.803 0.024 0.000 0.707 123 Q CB 1.951 30.708 28.738 0.031 0.000 1.283 123 Q HN 0.324 nan 8.270 nan 0.000 0.480 124 V N 2.819 122.736 119.914 0.005 0.000 3.023 124 V HA 0.557 4.781 4.120 0.173 0.000 0.294 124 V C -1.928 174.176 176.094 0.016 0.000 1.324 124 V CA -0.479 61.807 62.300 -0.024 0.000 0.979 124 V CB 2.205 33.931 31.823 -0.162 0.000 1.093 124 V HN 0.599 nan 8.190 nan 0.000 0.434 125 I N 5.596 126.166 120.570 -0.001 0.000 2.436 125 I HA 0.885 5.159 4.170 0.173 0.000 0.289 125 I C -0.001 176.110 176.117 -0.011 0.000 1.010 125 I CA -0.445 60.866 61.300 0.017 0.000 1.098 125 I CB 1.867 39.880 38.000 0.021 0.000 1.266 125 I HN 0.895 nan 8.210 nan 0.000 0.434 126 A N 5.561 128.398 122.820 0.028 0.000 2.539 126 A HA 0.833 5.257 4.320 0.173 0.000 0.296 126 A C -1.458 176.172 177.584 0.077 0.000 1.073 126 A CA -0.522 51.528 52.037 0.021 0.000 0.700 126 A CB 2.050 21.051 19.000 0.002 0.000 1.296 126 A HN 0.348 nan 8.150 nan 0.000 0.405 127 V N 2.401 122.401 119.914 0.143 0.000 2.350 127 V HA 0.414 4.638 4.120 0.173 0.000 0.285 127 V C -0.121 175.995 176.094 0.037 0.000 1.014 127 V CA -0.337 62.035 62.300 0.120 0.000 0.831 127 V CB 1.041 33.059 31.823 0.325 0.000 1.000 127 V HN 1.000 nan 8.190 nan 0.000 0.433 128 E N 4.169 124.279 120.200 -0.150 0.000 2.202 128 E HA 0.670 5.124 4.350 0.173 0.000 0.272 128 E C -1.596 174.672 176.600 -0.554 0.000 0.951 128 E CA -0.741 55.569 56.400 -0.151 0.000 0.813 128 E CB 1.809 31.490 29.700 -0.032 0.000 1.151 128 E HN 0.396 nan 8.360 nan 0.000 0.398 129 F N 1.591 121.459 119.950 -0.136 0.000 2.443 129 F HA 0.231 4.857 4.527 0.164 0.000 0.369 129 F C -0.374 175.419 175.800 -0.010 0.000 1.090 129 F CA -0.946 56.863 58.000 -0.317 0.000 1.129 129 F CB 1.250 39.987 39.000 -0.437 0.000 1.367 129 F HN 0.437 nan 8.300 nan 0.000 0.465 130 D N 1.683 122.090 120.400 0.012 0.000 2.317 130 D HA 0.161 4.905 4.640 0.173 0.000 0.234 130 D C 1.008 177.462 176.300 0.256 0.000 1.112 130 D CA 0.056 54.087 54.000 0.051 0.000 0.840 130 D CB 1.517 42.122 40.800 -0.325 0.000 1.078 130 D HN 0.572 nan 8.370 nan 0.000 0.486 131 T N 0.791 115.594 114.554 0.416 0.000 3.040 131 T HA 0.179 4.633 4.350 0.173 0.000 0.250 131 T C 0.456 175.445 174.700 0.480 0.000 1.058 131 T CA -0.312 62.051 62.100 0.439 0.000 0.988 131 T CB -0.055 69.041 68.868 0.381 0.000 0.993 131 T HN 0.198 nan 8.240 nan 0.000 0.519 132 F N 3.232 123.348 119.950 0.276 0.000 2.449 132 F HA 0.518 5.149 4.527 0.174 0.000 0.342 132 F C -0.734 175.159 175.800 0.155 0.000 1.127 132 F CA -2.042 56.023 58.000 0.107 0.000 0.975 132 F CB 1.482 40.513 39.000 0.052 0.000 1.146 132 F HN 0.210 nan 8.300 nan 0.000 0.444 133 Y N 3.473 123.506 120.300 -0.445 0.000 2.721 133 Y HA 0.656 5.309 4.550 0.171 0.000 0.251 133 Y C 0.165 175.773 175.900 -0.487 0.000 1.136 133 Y CA -1.168 56.738 58.100 -0.324 0.000 1.142 133 Y CB -1.010 37.366 38.460 -0.141 0.000 1.212 133 Y HN 0.564 nan 8.280 nan 0.000 0.565 134 A N 1.918 124.108 122.820 -1.050 0.000 2.563 134 A HA 0.006 4.430 4.320 0.173 0.000 0.256 134 A C 1.187 178.552 177.584 -0.365 0.000 1.056 134 A CA 0.032 51.664 52.037 -0.674 0.000 0.775 134 A CB 0.370 19.014 19.000 -0.593 0.000 0.973 134 A HN 0.557 nan 8.150 nan 0.000 0.516 135 Q N 1.734 121.379 119.800 -0.258 0.000 2.443 135 Q HA -0.179 4.265 4.340 0.173 0.000 0.213 135 Q C 1.050 176.939 176.000 -0.186 0.000 0.982 135 Q CA 1.774 57.454 55.803 -0.206 0.000 0.894 135 Q CB -0.092 28.564 28.738 -0.137 0.000 0.947 135 Q HN 1.022 nan 8.270 nan 0.000 0.480 136 D N -1.127 119.179 120.400 -0.157 0.000 2.271 136 D HA -0.066 4.678 4.640 0.173 0.000 0.206 136 D C 1.658 177.896 176.300 -0.105 0.000 0.967 136 D CA 1.236 55.173 54.000 -0.106 0.000 0.867 136 D CB -0.234 40.526 40.800 -0.067 0.000 0.960 136 D HN 0.162 nan 8.370 nan 0.000 0.509 137 S N -0.481 115.146 115.700 -0.121 0.000 2.566 137 S HA 0.093 4.667 4.470 0.173 0.000 0.234 137 S C 0.952 175.357 174.600 -0.325 0.000 1.075 137 S CA -0.394 57.752 58.200 -0.090 0.000 0.926 137 S CB -0.564 62.675 63.200 0.065 0.000 0.811 137 S HN 0.110 nan 8.310 nan 0.000 0.518 138 N N 2.879 121.283 118.700 -0.495 0.000 3.301 138 N HA 0.157 5.001 4.740 0.173 0.000 0.289 138 N C 0.619 175.413 175.510 -1.193 0.000 1.343 138 N CA 0.445 52.770 53.050 -1.209 0.000 1.136 138 N CB 0.817 38.926 38.487 -0.630 0.000 1.402 138 N HN 0.620 nan 8.380 nan 0.000 0.516 139 T N -2.023 111.976 114.554 -0.926 0.000 2.849 139 T HA -0.167 4.287 4.350 0.173 0.000 0.270 139 T C 1.569 176.073 174.700 -0.327 0.000 1.066 139 T CA 0.807 62.644 62.100 -0.438 0.000 1.130 139 T CB -0.417 68.350 68.868 -0.168 0.000 0.864 139 T HN 0.675 nan 8.240 nan 0.000 0.481 140 W N 1.476 122.752 121.300 -0.040 0.000 2.678 140 W HA 0.402 5.168 4.660 0.176 0.000 0.256 140 W C -0.310 176.154 176.519 -0.092 0.000 1.280 140 W CA -0.675 56.630 57.345 -0.067 0.000 1.345 140 W CB -0.395 29.018 29.460 -0.077 0.000 1.118 140 W HN -0.051 nan 8.180 nan 0.000 0.629 141 D N 2.832 123.030 120.400 -0.335 0.000 2.283 141 D HA 0.170 4.914 4.640 0.173 0.000 0.248 141 D C -1.804 174.301 176.300 -0.324 0.000 1.072 141 D CA -1.736 52.130 54.000 -0.223 0.000 0.929 141 D CB 0.759 41.485 40.800 -0.123 0.000 1.182 141 D HN -0.118 nan 8.370 nan 0.000 0.433 142 P HA 0.074 nan 4.420 nan 0.000 0.274 142 P C -0.251 176.614 177.300 -0.725 0.000 1.246 142 P CA -0.446 62.249 63.100 -0.675 0.000 0.795 142 P CB 0.685 31.793 31.700 -0.987 0.000 1.006 143 N N 0.967 119.276 118.700 -0.652 0.000 3.303 143 N HA 0.159 5.003 4.740 0.173 0.000 0.304 143 N C -1.230 173.978 175.510 -0.502 0.000 1.302 143 N CA -0.231 52.622 53.050 -0.328 0.000 1.213 143 N CB -1.210 37.234 38.487 -0.072 0.000 1.481 143 N HN 0.309 nan 8.380 nan 0.000 0.546 144 Y N -2.628 117.182 120.300 -0.817 0.000 2.786 144 Y HA 0.386 5.040 4.550 0.173 0.000 0.365 144 Y C -3.196 172.244 175.900 -0.767 0.000 1.171 144 Y CA -2.305 55.118 58.100 -1.129 0.000 1.214 144 Y CB -0.160 38.064 38.460 -0.393 0.000 1.411 144 Y HN -0.058 nan 8.280 nan 0.000 0.485 145 P HA 0.153 nan 4.420 nan 0.000 0.267 145 P C -0.824 176.769 177.300 0.489 0.000 1.200 145 P CA 1.032 64.246 63.100 0.190 0.000 0.772 145 P CB 0.725 32.496 31.700 0.119 0.000 0.855 146 H N 0.547 119.888 119.070 0.452 0.000 3.014 146 H HA 0.497 5.158 4.556 0.175 0.000 0.337 146 H C -1.193 174.242 175.328 0.179 0.000 1.320 146 H CA -1.069 55.207 56.048 0.380 0.000 1.128 146 H CB 0.546 30.471 29.762 0.271 0.000 1.862 146 H HN 0.217 nan 8.280 nan 0.000 0.536 147 I N 0.968 121.560 120.570 0.036 0.000 2.359 147 I HA 0.547 4.821 4.170 0.173 0.000 0.294 147 I C 0.447 176.505 176.117 -0.098 0.000 0.987 147 I CA -0.400 60.677 61.300 -0.372 0.000 1.225 147 I CB 1.848 39.556 38.000 -0.486 0.000 1.366 147 I HN 0.774 nan 8.210 nan 0.000 0.466 148 G N 6.319 115.026 108.800 -0.155 0.000 2.612 148 G HA2 0.718 4.782 3.960 0.173 0.000 0.298 148 G HA3 0.718 4.782 3.960 0.173 0.000 0.298 148 G C -1.129 173.730 174.900 -0.069 0.000 1.336 148 G CA -0.521 44.573 45.100 -0.010 0.000 0.953 148 G HN 0.448 nan 8.290 nan 0.000 0.482 149 I N 1.662 122.196 120.570 -0.060 0.000 2.330 149 I HA 0.253 4.527 4.170 0.173 0.000 0.289 149 I C -1.002 175.055 176.117 -0.100 0.000 1.001 149 I CA -0.728 60.532 61.300 -0.066 0.000 1.193 149 I CB 1.754 39.700 38.000 -0.091 0.000 1.345 149 I HN 0.218 nan 8.210 nan 0.000 0.461 150 D N 6.618 126.997 120.400 -0.034 0.000 2.303 150 D HA 0.370 5.114 4.640 0.173 0.000 0.236 150 D C -0.548 175.762 176.300 0.016 0.000 1.068 150 D CA -0.164 53.826 54.000 -0.016 0.000 0.830 150 D CB 2.565 43.407 40.800 0.070 0.000 1.109 150 D HN 0.039 nan 8.370 nan 0.000 0.496 151 V N 4.035 123.940 119.914 -0.015 0.000 2.325 151 V HA 0.195 4.419 4.120 0.173 0.000 0.280 151 V C 0.180 176.307 176.094 0.055 0.000 1.016 151 V CA -0.832 61.488 62.300 0.033 0.000 0.818 151 V CB 0.647 32.490 31.823 0.034 0.000 1.019 151 V HN 0.543 nan 8.190 nan 0.000 0.434 152 N N 1.727 120.506 118.700 0.133 0.000 2.753 152 N HA -0.182 4.662 4.740 0.173 0.000 0.251 152 N C 0.052 175.637 175.510 0.126 0.000 1.097 152 N CA 1.619 54.776 53.050 0.179 0.000 0.786 152 N CB -0.715 37.826 38.487 0.090 0.000 1.137 152 N HN 0.793 nan 8.380 nan 0.000 0.566 153 S N -1.066 114.598 115.700 -0.059 0.000 2.543 153 S HA 0.491 5.065 4.470 0.173 0.000 0.274 153 S C 0.435 174.503 174.600 -0.886 0.000 1.149 153 S CA -0.697 57.171 58.200 -0.553 0.000 0.866 153 S CB 1.093 64.109 63.200 -0.306 0.000 1.111 153 S HN 0.022 nan 8.310 nan 0.000 0.457 154 I N 2.974 122.728 120.570 -1.360 0.000 2.830 154 I HA 0.230 4.504 4.170 0.173 0.000 0.263 154 I C 1.206 176.964 176.117 -0.599 0.000 1.230 154 I CA 0.844 61.500 61.300 -1.073 0.000 1.480 154 I CB -0.232 36.959 38.000 -1.350 0.000 1.095 154 I HN 0.632 nan 8.210 nan 0.000 0.455 155 R N 1.113 121.343 120.500 -0.450 0.000 2.248 155 R HA 0.213 4.657 4.340 0.173 0.000 0.337 155 R C -0.147 176.081 176.300 -0.120 0.000 1.106 155 R CA -0.115 55.900 56.100 -0.142 0.000 0.959 155 R CB 0.153 30.409 30.300 -0.073 0.000 1.075 155 R HN 0.208 nan 8.270 nan 0.000 0.480 156 S N 2.567 118.232 115.700 -0.059 0.000 2.558 156 S HA -0.079 4.495 4.470 0.173 0.000 0.291 156 S C 1.763 176.294 174.600 -0.115 0.000 1.306 156 S CA -0.177 57.978 58.200 -0.075 0.000 1.056 156 S CB 1.170 64.363 63.200 -0.013 0.000 0.836 156 S HN 0.616 nan 8.310 nan 0.000 0.504 157 V N -0.083 119.707 119.914 -0.207 0.000 2.913 157 V HA 0.089 4.313 4.120 0.173 0.000 0.260 157 V C 0.542 176.512 176.094 -0.207 0.000 1.098 157 V CA 1.254 63.391 62.300 -0.272 0.000 1.121 157 V CB -1.448 29.998 31.823 -0.629 0.000 0.714 157 V HN 0.941 nan 8.190 nan 0.000 0.487 158 K N -0.076 120.225 120.400 -0.165 0.000 2.622 158 K HA 0.545 4.970 4.320 0.173 0.000 0.273 158 K C -0.976 175.617 176.600 -0.012 0.000 0.957 158 K CA -0.021 56.231 56.287 -0.058 0.000 0.861 158 K CB 1.542 34.034 32.500 -0.014 0.000 1.405 158 K HN 0.300 nan 8.250 nan 0.000 0.406 159 T N -1.678 112.898 114.554 0.038 0.000 2.883 159 T HA 0.763 5.217 4.350 0.173 0.000 0.296 159 T C -0.424 174.363 174.700 0.145 0.000 1.117 159 T CA -0.487 61.672 62.100 0.098 0.000 1.006 159 T CB 1.617 70.528 68.868 0.072 0.000 1.191 159 T HN 1.028 nan 8.240 nan 0.000 0.508 160 V N -3.186 116.846 119.914 0.198 0.000 2.925 160 V HA 0.986 5.210 4.120 0.173 0.000 0.311 160 V C 0.013 176.272 176.094 0.275 0.000 1.104 160 V CA -1.148 61.272 62.300 0.201 0.000 0.954 160 V CB 0.710 32.639 31.823 0.177 0.000 1.022 160 V HN 1.414 nan 8.190 nan 0.000 0.427 161 K N 1.661 122.159 120.400 0.163 0.000 2.448 161 K HA 0.468 4.892 4.320 0.173 0.000 0.278 161 K C -0.959 175.823 176.600 0.302 0.000 1.009 161 K CA 0.425 56.757 56.287 0.075 0.000 0.995 161 K CB 0.443 32.797 32.500 -0.244 0.000 0.917 161 K HN 1.474 nan 8.250 nan 0.000 0.481 162 W N 1.671 123.000 121.300 0.048 0.000 3.033 162 W HA 0.486 5.252 4.660 0.177 0.000 0.336 162 W C -1.474 175.053 176.519 0.014 0.000 1.173 162 W CA -1.046 56.219 57.345 -0.133 0.000 1.185 162 W CB 1.751 31.084 29.460 -0.211 0.000 1.425 162 W HN 0.681 nan 8.180 nan 0.000 0.536 163 D N 4.164 124.239 120.400 -0.542 0.000 2.256 163 D HA 0.206 4.950 4.640 0.173 0.000 0.240 163 D C -0.547 175.186 176.300 -0.945 0.000 1.062 163 D CA -0.636 53.089 54.000 -0.459 0.000 0.832 163 D CB 1.840 42.620 40.800 -0.034 0.000 1.135 163 D HN 0.314 nan 8.370 nan 0.000 0.484 164 R N 2.557 122.591 120.500 -0.778 0.000 2.298 164 R HA 0.284 4.728 4.340 0.173 0.000 0.310 164 R C -0.448 175.666 176.300 -0.309 0.000 1.068 164 R CA -0.343 55.361 56.100 -0.659 0.000 0.957 164 R CB 0.649 30.727 30.300 -0.370 0.000 1.003 164 R HN 0.336 nan 8.270 nan 0.000 0.454 165 R N 3.428 123.805 120.500 -0.205 0.000 2.435 165 R HA 0.106 4.550 4.340 0.173 0.000 0.308 165 R C -1.226 175.026 176.300 -0.080 0.000 0.975 165 R CA -0.823 55.145 56.100 -0.220 0.000 0.867 165 R CB 1.460 31.453 30.300 -0.512 0.000 1.171 165 R HN 0.674 nan 8.270 nan 0.000 0.470 166 D N 1.065 121.431 120.400 -0.057 0.000 2.487 166 D HA 0.094 4.838 4.640 0.173 0.000 0.243 166 D C 1.266 177.566 176.300 0.000 0.000 1.154 166 D CA 2.048 56.042 54.000 -0.009 0.000 0.876 166 D CB 0.603 41.395 40.800 -0.013 0.000 1.161 166 D HN 0.742 nan 8.370 nan 0.000 0.478 167 G N 2.794 111.614 108.800 0.035 0.000 2.189 167 G HA2 -0.328 3.736 3.960 0.173 0.000 0.267 167 G HA3 -0.328 3.736 3.960 0.173 0.000 0.267 167 G C 0.231 175.156 174.900 0.041 0.000 0.975 167 G CA 0.263 45.386 45.100 0.039 0.000 0.644 167 G HN 0.584 nan 8.290 nan 0.000 0.537 168 Q N 0.493 120.319 119.800 0.044 0.000 2.256 168 Q HA 0.563 5.007 4.340 0.173 0.000 0.257 168 Q C -0.157 175.927 176.000 0.139 0.000 0.936 168 Q CA -0.362 55.479 55.803 0.064 0.000 0.903 168 Q CB 1.507 30.228 28.738 -0.028 0.000 1.263 168 Q HN 0.241 nan 8.270 nan 0.000 0.440 169 S N 1.992 117.754 115.700 0.104 0.000 2.548 169 S HA 0.252 4.826 4.470 0.173 0.000 0.277 169 S C -0.586 174.006 174.600 -0.014 0.000 1.315 169 S CA -0.476 57.734 58.200 0.018 0.000 1.050 169 S CB 0.370 63.579 63.200 0.015 0.000 0.918 169 S HN 0.356 nan 8.310 nan 0.000 0.497 170 L N 4.369 125.380 121.223 -0.353 0.000 2.313 170 L HA 0.470 4.914 4.340 0.173 0.000 0.283 170 L C -0.535 176.049 176.870 -0.476 0.000 1.013 170 L CA -0.228 54.282 54.840 -0.550 0.000 0.816 170 L CB 1.064 42.577 42.059 -0.909 0.000 1.236 170 L HN 0.485 nan 8.230 nan 0.000 0.419 171 N N 3.931 122.449 118.700 -0.304 0.000 2.419 171 N HA 0.511 5.355 4.740 0.173 0.000 0.277 171 N C -1.324 174.010 175.510 -0.293 0.000 1.006 171 N CA -0.223 52.685 53.050 -0.237 0.000 0.923 171 N CB 2.159 40.575 38.487 -0.118 0.000 1.140 171 N HN 0.352 nan 8.380 nan 0.000 0.488 172 V N 2.748 122.390 119.914 -0.453 0.000 2.656 172 V HA 0.465 4.689 4.120 0.173 0.000 0.307 172 V C -0.511 175.313 176.094 -0.450 0.000 1.051 172 V CA -0.887 61.105 62.300 -0.512 0.000 0.893 172 V CB 2.145 33.427 31.823 -0.901 0.000 0.999 172 V HN 0.419 nan 8.190 nan 0.000 0.426 173 L N 5.366 126.474 121.223 -0.192 0.000 2.349 173 L HA 0.764 5.208 4.340 0.173 0.000 0.278 173 L C -0.828 176.056 176.870 0.022 0.000 0.996 173 L CA -0.100 54.696 54.840 -0.074 0.000 0.825 173 L CB 1.800 43.839 42.059 -0.033 0.000 1.243 173 L HN 0.462 nan 8.230 nan 0.000 0.412 174 V N 3.882 123.858 119.914 0.103 0.000 2.448 174 V HA 0.769 4.993 4.120 0.173 0.000 0.295 174 V C 0.049 176.263 176.094 0.199 0.000 1.025 174 V CA -0.153 62.276 62.300 0.215 0.000 0.859 174 V CB 1.788 33.832 31.823 0.368 0.000 0.988 174 V HN 0.897 nan 8.190 nan 0.000 0.431 175 T N 1.673 116.298 114.554 0.118 0.000 2.906 175 T HA 0.790 5.244 4.350 0.173 0.000 0.295 175 T C -1.228 173.402 174.700 -0.117 0.000 1.061 175 T CA -0.639 61.442 62.100 -0.032 0.000 1.000 175 T CB 2.184 71.014 68.868 -0.063 0.000 1.103 175 T HN 0.392 nan 8.240 nan 0.000 0.486 176 F N 2.481 122.059 119.950 -0.619 0.000 2.539 176 F HA 0.592 5.226 4.527 0.178 0.000 0.318 176 F C -0.962 174.591 175.800 -0.411 0.000 1.135 176 F CA -1.101 56.543 58.000 -0.593 0.000 0.915 176 F CB 1.824 40.186 39.000 -1.064 0.000 1.176 176 F HN 0.722 nan 8.300 nan 0.000 0.440 177 N N 8.147 126.284 118.700 -0.938 0.000 2.476 177 N HA 0.338 5.182 4.740 0.173 0.000 0.257 177 N C -2.108 172.809 175.510 -0.988 0.000 0.970 177 N CA -2.344 50.285 53.050 -0.701 0.000 0.938 177 N CB 2.245 40.485 38.487 -0.411 0.000 1.144 177 N HN 0.352 nan 8.380 nan 0.000 0.500 178 P HA -0.062 nan 4.420 nan 0.000 0.222 178 P C 0.875 178.010 177.300 -0.274 0.000 1.147 178 P CA 0.811 63.644 63.100 -0.444 0.000 0.790 178 P CB 0.577 32.217 31.700 -0.100 0.000 0.780 179 S N 0.008 115.558 115.700 -0.249 0.000 2.368 179 S HA -0.077 4.497 4.470 0.173 0.000 0.224 179 S C 1.975 176.475 174.600 -0.166 0.000 1.029 179 S CA 2.112 60.213 58.200 -0.165 0.000 0.988 179 S CB -0.992 62.125 63.200 -0.138 0.000 0.838 179 S HN 0.451 nan 8.310 nan 0.000 0.462 180 T N -1.651 112.772 114.554 -0.220 0.000 3.022 180 T HA 0.292 4.746 4.350 0.173 0.000 0.250 180 T C 0.635 175.217 174.700 -0.197 0.000 1.060 180 T CA -0.164 61.828 62.100 -0.181 0.000 1.013 180 T CB -0.108 68.660 68.868 -0.167 0.000 0.982 180 T HN 0.292 nan 8.240 nan 0.000 0.508 181 R N 0.842 121.154 120.500 -0.313 0.000 3.875 181 R HA -0.124 4.321 4.340 0.173 0.000 0.321 181 R C -0.904 175.327 176.300 -0.116 0.000 1.196 181 R CA 0.665 56.627 56.100 -0.231 0.000 0.868 181 R CB -2.530 27.755 30.300 -0.025 0.000 1.333 181 R HN 0.631 nan 8.270 nan 0.000 0.522 182 N N 0.792 119.346 118.700 -0.244 0.000 2.455 182 N HA 0.275 5.119 4.740 0.173 0.000 0.280 182 N C -0.730 174.800 175.510 0.032 0.000 1.055 182 N CA -0.553 52.452 53.050 -0.075 0.000 0.961 182 N CB 1.074 39.506 38.487 -0.092 0.000 1.121 182 N HN -0.056 nan 8.380 nan 0.000 0.476 183 L N 3.302 124.662 121.223 0.228 0.000 2.276 183 L HA 0.371 4.815 4.340 0.173 0.000 0.286 183 L C -1.015 175.971 176.870 0.194 0.000 1.024 183 L CA -0.360 54.665 54.840 0.308 0.000 0.826 183 L CB 0.545 42.836 42.059 0.385 0.000 1.211 183 L HN 0.455 nan 8.230 nan 0.000 0.422 184 D N 4.262 124.739 120.400 0.129 0.000 2.185 184 D HA 0.513 5.257 4.640 0.173 0.000 0.247 184 D C -0.866 175.509 176.300 0.124 0.000 1.027 184 D CA -0.136 53.925 54.000 0.102 0.000 0.861 184 D CB 2.647 43.473 40.800 0.044 0.000 1.202 184 D HN 0.254 nan 8.370 nan 0.000 0.453 185 V N 1.826 121.811 119.914 0.118 0.000 2.531 185 V HA 0.380 4.604 4.120 0.173 0.000 0.301 185 V C -0.251 175.902 176.094 0.099 0.000 1.034 185 V CA -0.750 61.625 62.300 0.125 0.000 0.865 185 V CB 2.152 34.055 31.823 0.132 0.000 0.995 185 V HN 0.288 nan 8.190 nan 0.000 0.424 186 V N 3.722 123.684 119.914 0.079 0.000 2.483 186 V HA 0.891 5.115 4.120 0.173 0.000 0.297 186 V C 0.041 176.167 176.094 0.054 0.000 1.027 186 V CA -0.423 61.917 62.300 0.067 0.000 0.855 186 V CB 1.763 33.606 31.823 0.033 0.000 0.995 186 V HN 1.014 nan 8.190 nan 0.000 0.424 187 A N 3.490 126.374 122.820 0.107 0.000 2.386 187 A HA 1.007 5.431 4.320 0.173 0.000 0.311 187 A C -0.169 177.478 177.584 0.107 0.000 1.068 187 A CA -0.417 51.665 52.037 0.074 0.000 0.743 187 A CB 1.987 21.068 19.000 0.134 0.000 1.258 187 A HN 0.993 nan 8.150 nan 0.000 0.429 188 T N -1.050 113.490 114.554 -0.023 0.000 2.916 188 T HA 0.694 5.148 4.350 0.173 0.000 0.305 188 T C -0.874 173.776 174.700 -0.083 0.000 1.119 188 T CA -0.464 61.634 62.100 -0.004 0.000 1.008 188 T CB 0.815 69.687 68.868 0.005 0.000 1.129 188 T HN 0.450 nan 8.240 nan 0.000 0.480 189 Y N 0.753 121.131 120.300 0.130 0.000 2.488 189 Y HA 0.412 5.066 4.550 0.174 0.000 0.325 189 Y C 2.229 178.154 175.900 0.040 0.000 1.204 189 Y CA -0.480 57.673 58.100 0.088 0.000 1.229 189 Y CB 1.757 40.290 38.460 0.122 0.000 1.274 189 Y HN 0.910 nan 8.280 nan 0.000 0.493 190 S N -0.940 114.892 115.700 0.221 0.000 2.500 190 S HA -0.180 4.394 4.470 0.173 0.000 0.239 190 S C 0.829 175.479 174.600 0.085 0.000 0.989 190 S CA 1.400 59.667 58.200 0.112 0.000 0.951 190 S CB -0.392 62.858 63.200 0.083 0.000 0.759 190 S HN 0.809 nan 8.310 nan 0.000 0.523 191 D N -0.194 120.268 120.400 0.102 0.000 2.340 191 D HA 0.263 5.007 4.640 0.173 0.000 0.217 191 D C 1.383 177.715 176.300 0.053 0.000 1.081 191 D CA 0.526 54.561 54.000 0.059 0.000 0.842 191 D CB -0.384 40.439 40.800 0.039 0.000 0.934 191 D HN 0.547 nan 8.370 nan 0.000 0.511 192 G N -0.135 108.706 108.800 0.068 0.000 2.213 192 G HA2 -0.261 3.803 3.960 0.173 0.000 0.236 192 G HA3 -0.261 3.803 3.960 0.173 0.000 0.236 192 G C 0.454 175.369 174.900 0.026 0.000 0.991 192 G CA 0.167 45.290 45.100 0.038 0.000 0.629 192 G HN 0.425 nan 8.290 nan 0.000 0.517 193 T N 1.774 116.366 114.554 0.063 0.000 2.867 193 T HA 0.413 4.867 4.350 0.173 0.000 0.297 193 T C 0.439 175.088 174.700 -0.085 0.000 0.989 193 T CA 0.669 62.769 62.100 -0.001 0.000 1.159 193 T CB 1.144 70.087 68.868 0.126 0.000 0.928 193 T HN 0.598 nan 8.240 nan 0.000 0.538 194 R N 2.228 122.567 120.500 -0.269 0.000 2.750 194 R HA 0.510 4.954 4.340 0.173 0.000 0.281 194 R C -1.715 174.308 176.300 -0.462 0.000 0.972 194 R CA -0.753 55.204 56.100 -0.238 0.000 0.912 194 R CB 1.206 31.449 30.300 -0.095 0.000 1.187 194 R HN 0.617 nan 8.270 nan 0.000 0.464 195 Y N 1.002 121.355 120.300 0.088 0.000 2.442 195 Y HA 0.395 5.050 4.550 0.176 0.000 0.344 195 Y C -0.492 175.446 175.900 0.064 0.000 0.976 195 Y CA -0.799 57.363 58.100 0.102 0.000 1.040 195 Y CB 2.477 41.031 38.460 0.156 0.000 1.228 195 Y HN 0.459 nan 8.280 nan 0.000 0.451 196 E N 1.840 122.152 120.200 0.187 0.000 2.293 196 E HA 0.723 5.177 4.350 0.173 0.000 0.270 196 E C -1.684 174.987 176.600 0.117 0.000 0.879 196 E CA -1.102 55.372 56.400 0.123 0.000 0.756 196 E CB 3.453 33.198 29.700 0.076 0.000 1.208 196 E HN 0.349 nan 8.360 nan 0.000 0.428 197 V N 1.338 121.314 119.914 0.103 0.000 2.891 197 V HA 0.628 4.852 4.120 0.173 0.000 0.304 197 V C -1.637 174.523 176.094 0.110 0.000 1.171 197 V CA -0.248 62.113 62.300 0.101 0.000 0.943 197 V CB 2.204 34.079 31.823 0.088 0.000 1.037 197 V HN 0.662 nan 8.190 nan 0.000 0.427 198 S N 5.152 120.927 115.700 0.125 0.000 2.569 198 S HA 0.863 5.437 4.470 0.173 0.000 0.280 198 S C -1.848 172.891 174.600 0.231 0.000 1.111 198 S CA -0.409 57.879 58.200 0.147 0.000 0.887 198 S CB 1.866 65.120 63.200 0.091 0.000 1.095 198 S HN 1.171 nan 8.310 nan 0.000 0.476 199 Y N 1.469 121.812 120.300 0.071 0.000 2.482 199 Y HA 0.422 5.077 4.550 0.174 0.000 0.334 199 Y C -0.964 174.988 175.900 0.086 0.000 1.091 199 Y CA -0.538 57.604 58.100 0.071 0.000 1.027 199 Y CB 1.457 39.963 38.460 0.077 0.000 1.306 199 Y HN 0.767 nan 8.280 nan 0.000 0.446 200 E N 5.219 125.123 120.200 -0.493 0.000 2.167 200 E HA 0.536 4.990 4.350 0.173 0.000 0.284 200 E C -1.929 174.409 176.600 -0.436 0.000 1.016 200 E CA -0.473 55.728 56.400 -0.333 0.000 0.817 200 E CB 1.418 30.956 29.700 -0.270 0.000 1.080 200 E HN 0.500 nan 8.360 nan 0.000 0.397 201 V N 4.545 124.433 119.914 -0.044 0.000 2.851 201 V HA 0.194 4.418 4.120 0.173 0.000 0.307 201 V C -1.520 174.650 176.094 0.127 0.000 1.129 201 V CA -0.889 61.438 62.300 0.045 0.000 0.932 201 V CB 2.117 34.067 31.823 0.211 0.000 1.024 201 V HN 0.782 nan 8.190 nan 0.000 0.426 202 D N 4.615 125.038 120.400 0.039 0.000 2.411 202 D HA 0.170 4.914 4.640 0.173 0.000 0.225 202 D C 1.221 177.475 176.300 -0.077 0.000 1.156 202 D CA 0.320 54.325 54.000 0.008 0.000 0.874 202 D CB 1.757 42.523 40.800 -0.057 0.000 1.034 202 D HN 0.616 nan 8.370 nan 0.000 0.502 203 V N 3.123 122.960 119.914 -0.128 0.000 2.594 203 V HA -0.201 4.023 4.120 0.173 0.000 0.253 203 V C 2.005 177.919 176.094 -0.300 0.000 1.069 203 V CA 1.104 63.278 62.300 -0.210 0.000 1.082 203 V CB -0.627 31.010 31.823 -0.309 0.000 0.680 203 V HN 0.386 nan 8.190 nan 0.000 0.469 204 R N 0.883 121.048 120.500 -0.558 0.000 2.193 204 R HA -0.023 4.421 4.340 0.173 0.000 0.229 204 R C 2.336 178.295 176.300 -0.568 0.000 1.110 204 R CA 1.468 56.882 56.100 -1.144 0.000 0.988 204 R CB -0.429 29.056 30.300 -1.358 0.000 0.871 204 R HN 0.609 nan 8.270 nan 0.000 0.458 205 S N -0.316 115.212 115.700 -0.287 0.000 2.528 205 S HA 0.038 4.612 4.470 0.173 0.000 0.219 205 S C 1.643 176.219 174.600 -0.041 0.000 0.985 205 S CA 0.328 58.451 58.200 -0.129 0.000 0.914 205 S CB 0.597 63.745 63.200 -0.087 0.000 0.776 205 S HN 0.067 nan 8.310 nan 0.000 0.526 206 V N 0.367 120.262 119.914 -0.033 0.000 3.151 206 V HA 0.360 4.584 4.120 0.173 0.000 0.241 206 V C 0.330 176.465 176.094 0.069 0.000 1.173 206 V CA 0.514 62.828 62.300 0.023 0.000 1.154 206 V CB 0.000 31.835 31.823 0.021 0.000 0.898 206 V HN 0.256 nan 8.190 nan 0.000 0.473 207 L N 1.678 122.966 121.223 0.108 0.000 2.323 207 L HA 0.527 4.971 4.340 0.173 0.000 0.265 207 L C -2.479 174.642 176.870 0.419 0.000 1.012 207 L CA -1.936 53.022 54.840 0.196 0.000 0.820 207 L CB 2.358 44.509 42.059 0.152 0.000 1.334 207 L HN 0.012 nan 8.230 nan 0.000 0.427 208 P HA 0.091 nan 4.420 nan 0.000 0.274 208 P C -0.218 177.152 177.300 0.117 0.000 1.256 208 P CA -0.265 62.989 63.100 0.257 0.000 0.795 208 P CB 0.884 32.665 31.700 0.136 0.000 1.038 209 E N -0.222 119.759 120.200 -0.365 0.000 2.118 209 E HA -0.149 4.305 4.350 0.173 0.000 0.195 209 E C -0.072 176.324 176.600 -0.339 0.000 0.992 209 E CA 1.482 57.392 56.400 -0.816 0.000 0.804 209 E CB -0.122 29.124 29.700 -0.756 0.000 0.741 209 E HN 0.480 nan 8.360 nan 0.000 0.458 210 W N 0.598 121.834 121.300 -0.106 0.000 2.573 210 W HA 0.397 5.156 4.660 0.165 0.000 0.326 210 W C -0.241 176.261 176.519 -0.028 0.000 1.049 210 W CA -0.745 56.570 57.345 -0.050 0.000 1.220 210 W CB 1.312 30.697 29.460 -0.125 0.000 1.373 210 W HN -0.234 nan 8.180 nan 0.000 0.507 211 V N 0.104 120.134 119.914 0.194 0.000 3.182 211 V HA 0.702 4.926 4.120 0.173 0.000 0.308 211 V C -0.754 175.360 176.094 0.034 0.000 1.240 211 V CA -1.844 60.502 62.300 0.076 0.000 1.063 211 V CB 2.190 34.019 31.823 0.010 0.000 1.076 211 V HN 0.565 nan 8.190 nan 0.000 0.446 212 R N 0.077 120.535 120.500 -0.070 0.000 2.803 212 R HA 0.868 5.313 4.340 0.173 0.000 0.276 212 R C -1.209 174.910 176.300 -0.302 0.000 0.978 212 R CA -0.586 55.441 56.100 -0.121 0.000 0.939 212 R CB 2.317 32.547 30.300 -0.117 0.000 1.179 212 R HN 1.017 nan 8.270 nan 0.000 0.472 213 V N -1.329 118.409 119.914 -0.294 0.000 2.769 213 V HA 1.022 5.246 4.120 0.173 0.000 0.312 213 V C 0.009 175.860 176.094 -0.406 0.000 1.061 213 V CA -0.350 61.670 62.300 -0.467 0.000 0.931 213 V CB 1.664 33.294 31.823 -0.322 0.000 1.010 213 V HN 0.964 nan 8.190 nan 0.000 0.433 214 G N 1.687 109.965 108.800 -0.871 0.000 2.435 214 G HA2 0.631 4.695 3.960 0.173 0.000 0.296 214 G HA3 0.631 4.695 3.960 0.173 0.000 0.296 214 G C -2.079 172.259 174.900 -0.937 0.000 1.240 214 G CA -0.639 44.026 45.100 -0.724 0.000 0.872 214 G HN 0.728 nan 8.290 nan 0.000 0.480 215 F N -0.130 119.669 119.950 -0.252 0.000 2.588 215 F HA 0.853 5.445 4.527 0.108 0.000 0.314 215 F C 0.419 176.268 175.800 0.082 0.000 1.069 215 F CA -0.768 57.186 58.000 -0.077 0.000 0.931 215 F CB 2.633 41.426 39.000 -0.345 0.000 1.260 215 F HN 0.547 nan 8.300 nan 0.000 0.465 216 S N 0.871 116.643 115.700 0.120 0.000 2.564 216 S HA 0.949 5.523 4.470 0.173 0.000 0.274 216 S C -1.464 173.046 174.600 -0.150 0.000 1.124 216 S CA -0.233 57.904 58.200 -0.105 0.000 0.869 216 S CB 1.575 64.515 63.200 -0.434 0.000 1.105 216 S HN 1.143 nan 8.310 nan 0.000 0.472 217 A N 1.546 124.238 122.820 -0.213 0.000 2.612 217 A HA 0.998 5.422 4.320 0.173 0.000 0.293 217 A C -0.976 176.401 177.584 -0.345 0.000 1.075 217 A CA -0.158 51.655 52.037 -0.373 0.000 0.680 217 A CB 1.074 19.736 19.000 -0.564 0.000 1.279 217 A HN 1.843 nan 8.150 nan 0.000 0.411 218 A N -0.105 122.476 122.820 -0.398 0.000 2.610 218 A HA 0.889 5.313 4.320 0.173 0.000 0.291 218 A C -0.757 176.788 177.584 -0.065 0.000 1.086 218 A CA -0.195 51.734 52.037 -0.181 0.000 0.677 218 A CB 1.262 20.203 19.000 -0.098 0.000 1.278 218 A HN 1.602 nan 8.150 nan 0.000 0.414 219 S N -0.570 115.145 115.700 0.026 0.000 2.575 219 S HA 0.671 5.245 4.470 0.173 0.000 0.278 219 S C 0.527 175.146 174.600 0.031 0.000 1.139 219 S CA -0.018 58.237 58.200 0.092 0.000 0.954 219 S CB 1.725 65.047 63.200 0.203 0.000 1.054 219 S HN 1.459 nan 8.310 nan 0.000 0.483 220 G N 1.246 110.029 108.800 -0.028 0.000 3.380 220 G HA2 0.239 4.303 3.960 0.173 0.000 0.188 220 G HA3 0.239 4.303 3.960 0.173 0.000 0.188 220 G C 0.572 175.460 174.900 -0.020 0.000 1.892 220 G CA -0.130 44.944 45.100 -0.044 0.000 0.912 220 G HN 0.657 nan 8.290 nan 0.000 0.609 221 E N -0.060 120.094 120.200 -0.076 0.000 2.208 221 E HA 0.024 4.478 4.350 0.173 0.000 0.193 221 E C 0.561 177.160 176.600 -0.002 0.000 0.988 221 E CA 0.485 56.874 56.400 -0.019 0.000 0.828 221 E CB 0.178 29.853 29.700 -0.042 0.000 0.763 221 E HN 0.199 nan 8.360 nan 0.000 0.478 222 Q N -0.338 119.354 119.800 -0.178 0.000 2.214 222 Q HA 0.347 4.791 4.340 0.173 0.000 0.251 222 Q C -1.006 174.918 176.000 -0.127 0.000 0.936 222 Q CA -0.410 55.224 55.803 -0.282 0.000 0.894 222 Q CB 0.997 29.504 28.738 -0.386 0.000 1.252 222 Q HN 0.087 nan 8.270 nan 0.000 0.448 223 Y N -2.115 118.164 120.300 -0.036 0.000 2.655 223 Y HA 0.737 5.390 4.550 0.170 0.000 0.336 223 Y C -1.079 174.826 175.900 0.009 0.000 1.154 223 Y CA -1.294 56.810 58.100 0.007 0.000 1.055 223 Y CB 1.412 39.877 38.460 0.009 0.000 1.295 223 Y HN 0.596 nan 8.280 nan 0.000 0.465 224 Q N -0.639 119.280 119.800 0.199 0.000 2.721 224 Q HA 0.469 4.913 4.340 0.173 0.000 0.282 224 Q C -1.621 174.339 176.000 -0.068 0.000 0.932 224 Q CA -0.981 54.840 55.803 0.030 0.000 0.816 224 Q CB 1.871 30.548 28.738 -0.101 0.000 1.506 224 Q HN 0.898 nan 8.270 nan 0.000 0.399 225 T N -0.892 113.626 114.554 -0.060 0.000 2.899 225 T HA 0.464 4.918 4.350 0.173 0.000 0.295 225 T C -0.610 173.971 174.700 -0.198 0.000 1.033 225 T CA -0.208 61.878 62.100 -0.022 0.000 1.084 225 T CB 0.355 69.245 68.868 0.036 0.000 0.979 225 T HN 0.618 nan 8.240 nan 0.000 0.532 226 H N 0.192 119.309 119.070 0.079 0.000 2.866 226 H HA 0.412 5.080 4.556 0.187 0.000 0.287 226 H C -0.508 174.844 175.328 0.041 0.000 1.106 226 H CA -0.559 55.529 56.048 0.067 0.000 1.396 226 H CB 0.845 30.613 29.762 0.008 0.000 1.469 226 H HN 0.658 nan 8.280 nan 0.000 0.500 227 T N 3.809 118.464 114.554 0.167 0.000 2.753 227 T HA 0.185 4.639 4.350 0.173 0.000 0.297 227 T C -0.070 174.707 174.700 0.128 0.000 0.981 227 T CA -0.650 61.521 62.100 0.119 0.000 0.956 227 T CB 0.570 69.510 68.868 0.121 0.000 0.936 227 T HN 0.216 nan 8.240 nan 0.000 0.463 228 L N 4.031 125.249 121.223 -0.009 0.000 2.278 228 L HA 0.352 4.796 4.340 0.173 0.000 0.287 228 L C 1.000 177.945 176.870 0.125 0.000 1.072 228 L CA 0.365 55.163 54.840 -0.070 0.000 0.819 228 L CB 0.355 42.134 42.059 -0.467 0.000 1.176 228 L HN 0.625 nan 8.230 nan 0.000 0.435 229 E N 1.867 122.214 120.200 0.244 0.000 2.216 229 E HA 0.121 4.575 4.350 0.173 0.000 0.192 229 E C -0.109 176.717 176.600 0.376 0.000 0.973 229 E CA 0.645 57.226 56.400 0.301 0.000 0.851 229 E CB 0.335 30.152 29.700 0.195 0.000 0.804 229 E HN 0.741 nan 8.360 nan 0.000 0.477 230 S N -0.884 115.053 115.700 0.396 0.000 2.588 230 S HA 0.545 5.119 4.470 0.173 0.000 0.269 230 S C -2.073 172.846 174.600 0.532 0.000 1.157 230 S CA -1.066 57.322 58.200 0.314 0.000 0.824 230 S CB 1.810 65.127 63.200 0.194 0.000 1.126 230 S HN 0.218 nan 8.310 nan 0.000 0.464 231 W N 1.750 123.214 121.300 0.274 0.000 3.953 231 W HA 0.626 5.410 4.660 0.207 0.000 0.286 231 W C -1.687 175.084 176.519 0.420 0.000 1.256 231 W CA -0.085 57.517 57.345 0.428 0.000 1.244 231 W CB 1.225 31.013 29.460 0.546 0.000 1.262 231 W HN 1.339 nan 8.180 nan 0.000 0.522 232 S N 4.840 120.701 115.700 0.268 0.000 2.536 232 S HA 0.884 5.458 4.470 0.173 0.000 0.287 232 S C -1.656 172.790 174.600 -0.257 0.000 1.101 232 S CA -0.606 57.532 58.200 -0.103 0.000 0.950 232 S CB 2.497 65.683 63.200 -0.023 0.000 1.056 232 S HN 0.736 nan 8.310 nan 0.000 0.481 233 F N 1.150 120.576 119.950 -0.872 0.000 2.591 233 F HA 0.746 5.390 4.527 0.195 0.000 0.309 233 F C -0.775 174.623 175.800 -0.670 0.000 1.098 233 F CA 0.004 57.535 58.000 -0.783 0.000 0.937 233 F CB 2.266 40.548 39.000 -1.197 0.000 1.250 233 F HN 0.875 nan 8.300 nan 0.000 0.447 234 T N 3.155 117.129 114.554 -0.966 0.000 2.956 234 T HA 0.689 5.143 4.350 0.173 0.000 0.312 234 T C -1.773 172.574 174.700 -0.589 0.000 1.151 234 T CA -0.268 61.499 62.100 -0.554 0.000 1.024 234 T CB 1.064 69.749 68.868 -0.304 0.000 1.140 234 T HN 1.017 nan 8.240 nan 0.000 0.473 235 S N 2.361 117.935 115.700 -0.209 0.000 2.536 235 S HA 0.820 5.394 4.470 0.173 0.000 0.271 235 S C -1.118 173.510 174.600 0.048 0.000 1.134 235 S CA -0.733 57.460 58.200 -0.011 0.000 0.897 235 S CB 2.010 65.322 63.200 0.186 0.000 1.094 235 S HN 0.745 nan 8.310 nan 0.000 0.473 236 T N 2.877 117.464 114.554 0.054 0.000 2.971 236 T HA 0.427 4.881 4.350 0.173 0.000 0.304 236 T C -0.538 174.183 174.700 0.036 0.000 1.038 236 T CA -0.676 61.445 62.100 0.035 0.000 1.007 236 T CB 0.995 69.867 68.868 0.007 0.000 1.055 236 T HN 0.680 nan 8.240 nan 0.000 0.451 237 L N 3.519 124.749 121.223 0.011 0.000 2.410 237 L HA 0.483 4.927 4.340 0.173 0.000 0.273 237 L C -0.461 176.406 176.870 -0.005 0.000 1.152 237 L CA -0.267 54.565 54.840 -0.013 0.000 0.855 237 L CB 0.284 42.295 42.059 -0.080 0.000 1.129 237 L HN 0.395 nan 8.230 nan 0.000 0.463 238 L N 2.080 123.304 121.223 0.002 0.000 2.370 238 L HA 0.425 4.869 4.340 0.173 0.000 0.266 238 L C -0.415 176.454 176.870 -0.003 0.000 1.002 238 L CA -0.963 53.873 54.840 -0.006 0.000 0.818 238 L CB 1.887 43.935 42.059 -0.017 0.000 1.325 238 L HN 0.282 nan 8.230 nan 0.000 0.418 239 Y N 0.296 120.592 120.300 -0.007 0.000 2.511 239 Y HA 0.597 5.251 4.550 0.173 0.000 0.332 239 Y C 0.895 176.790 175.900 -0.009 0.000 1.177 239 Y CA -0.095 58.003 58.100 -0.003 0.000 1.422 239 Y CB 0.229 38.687 38.460 -0.004 0.000 1.271 239 Y HN 0.901 nan 8.280 nan 0.000 0.550 240 T N 0.000 114.553 114.554 -0.002 0.000 3.816 240 T HA 0.000 4.454 4.350 0.173 0.000 0.228 240 T CA 0.000 62.093 62.100 -0.013 0.000 1.349 240 T CB 0.000 nan 68.868 nan 0.000 0.612 240 T HN 0.000 nan 8.240 nan 0.000 0.658