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 2gnm_1_A 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 SFTSTLLYTA 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 0.000 176.321 176.300 0.035 0.000 2.045 2 D CA 0.000 54.027 54.000 0.045 0.000 0.868 2 D CB 0.000 40.806 40.800 0.011 0.000 0.688 3 S N 0.374 116.111 115.700 0.062 0.000 2.548 3 S HA 0.819 5.284 4.470 -0.008 0.000 0.286 3 S C -1.128 173.527 174.600 0.092 0.000 1.098 3 S CA -0.763 57.470 58.200 0.055 0.000 0.930 3 S CB 2.897 66.112 63.200 0.025 0.000 1.070 3 S HN 0.126 nan 8.310 nan 0.000 0.480 4 L N 1.572 122.853 121.223 0.096 0.000 2.513 4 L HA 0.839 5.174 4.340 -0.008 0.000 0.261 4 L C -1.163 175.748 176.870 0.068 0.000 0.945 4 L CA 0.237 55.161 54.840 0.140 0.000 0.848 4 L CB 2.114 44.323 42.059 0.250 0.000 1.334 4 L HN 1.208 nan 8.230 nan 0.000 0.407 5 S N 2.809 118.530 115.700 0.034 0.000 2.537 5 S HA 0.922 5.387 4.470 -0.008 0.000 0.270 5 S C -1.129 173.419 174.600 -0.086 0.000 1.142 5 S CA -0.611 57.509 58.200 -0.134 0.000 0.870 5 S CB 1.592 64.710 63.200 -0.136 0.000 1.112 5 S HN 1.052 nan 8.310 nan 0.000 0.466 6 F N -1.319 118.499 119.950 -0.219 0.000 2.654 6 F HA 0.953 5.475 4.527 -0.009 0.000 0.308 6 F C -0.407 175.179 175.800 -0.356 0.000 1.108 6 F CA -0.700 57.082 58.000 -0.362 0.000 0.957 6 F CB 1.181 39.795 39.000 -0.644 0.000 1.309 6 F HN 0.961 nan 8.300 nan 0.000 0.446 7 G N 1.201 109.929 108.800 -0.122 0.000 2.719 7 G HA2 0.616 4.571 3.960 -0.008 0.000 0.298 7 G HA3 0.616 4.571 3.960 -0.008 0.000 0.298 7 G C -2.392 172.378 174.900 -0.217 0.000 1.433 7 G CA -0.702 44.336 45.100 -0.103 0.000 1.034 7 G HN 0.517 nan 8.290 nan 0.000 0.517 8 F N 2.843 122.761 119.950 -0.053 0.000 2.359 8 F HA 0.360 4.882 4.527 -0.008 0.000 0.370 8 F C -1.669 173.984 175.800 -0.244 0.000 1.077 8 F CA -2.131 55.722 58.000 -0.244 0.000 1.136 8 F CB 2.772 41.409 39.000 -0.605 0.000 1.387 8 F HN 0.297 nan 8.300 nan 0.000 0.468 9 P HA -0.051 nan 4.420 nan 0.000 0.218 9 P C 0.273 177.567 177.300 -0.010 0.000 1.149 9 P CA 1.248 64.352 63.100 0.007 0.000 0.817 9 P CB 0.276 31.977 31.700 0.003 0.000 0.785 10 T N -5.271 109.236 114.554 -0.078 0.000 2.731 10 T HA 0.530 4.875 4.350 -0.008 0.000 0.300 10 T C -1.347 173.244 174.700 -0.181 0.000 1.283 10 T CA -0.716 61.360 62.100 -0.040 0.000 1.005 10 T CB 0.799 69.706 68.868 0.065 0.000 1.420 10 T HN -0.310 nan 8.240 nan 0.000 0.503 11 F N 1.476 121.547 119.950 0.201 0.000 2.453 11 F HA 0.490 5.011 4.527 -0.010 0.000 0.358 11 F C -2.566 173.339 175.800 0.175 0.000 1.129 11 F CA -2.099 56.029 58.000 0.214 0.000 1.200 11 F CB 1.281 40.364 39.000 0.138 0.000 1.431 11 F HN 0.299 nan 8.300 nan 0.000 0.503 12 P HA 0.033 nan 4.420 nan 0.000 0.270 12 P C 0.823 178.255 177.300 0.221 0.000 1.223 12 P CA 0.145 63.371 63.100 0.209 0.000 0.785 12 P CB 0.828 32.624 31.700 0.161 0.000 0.923 13 S N -0.653 115.137 115.700 0.149 0.000 2.447 13 S HA -0.130 4.335 4.470 -0.008 0.000 0.233 13 S C 0.913 175.584 174.600 0.119 0.000 1.006 13 S CA 0.845 59.114 58.200 0.115 0.000 0.957 13 S CB -0.698 62.539 63.200 0.062 0.000 0.773 13 S HN 0.434 nan 8.310 nan 0.000 0.507 14 D N 2.482 122.959 120.400 0.129 0.000 2.558 14 D HA 0.183 4.818 4.640 -0.008 0.000 0.221 14 D C -0.485 175.917 176.300 0.170 0.000 1.143 14 D CA -0.085 53.987 54.000 0.120 0.000 1.010 14 D CB -0.128 40.727 40.800 0.092 0.000 1.068 14 D HN 0.220 nan 8.370 nan 0.000 0.511 15 Q N 1.974 121.903 119.800 0.215 0.000 2.256 15 Q HA 0.276 4.611 4.340 -0.008 0.000 0.257 15 Q C 0.615 176.739 176.000 0.207 0.000 0.936 15 Q CA -0.471 55.499 55.803 0.280 0.000 0.903 15 Q CB 2.163 31.154 28.738 0.423 0.000 1.263 15 Q HN 0.231 nan 8.270 nan 0.000 0.440 16 K N 0.850 121.345 120.400 0.159 0.000 2.436 16 K HA 0.192 4.507 4.320 -0.008 0.000 0.198 16 K C 0.263 176.867 176.600 0.007 0.000 1.174 16 K CA 0.213 56.547 56.287 0.078 0.000 0.951 16 K CB 0.804 33.332 32.500 0.047 0.000 1.040 16 K HN 0.391 nan 8.250 nan 0.000 0.536 17 N N 0.914 119.612 118.700 -0.003 0.000 2.238 17 N HA 0.166 4.901 4.740 -0.008 0.000 0.222 17 N C -0.244 175.098 175.510 -0.281 0.000 1.133 17 N CA 0.079 52.993 53.050 -0.227 0.000 0.854 17 N CB 1.044 39.302 38.487 -0.381 0.000 1.041 17 N HN 0.063 nan 8.380 nan 0.000 0.510 18 L N 1.095 122.241 121.223 -0.129 0.000 2.329 18 L HA 0.542 4.877 4.340 -0.008 0.000 0.279 18 L C -0.034 176.607 176.870 -0.382 0.000 1.014 18 L CA -0.660 54.001 54.840 -0.298 0.000 0.814 18 L CB 2.100 43.869 42.059 -0.482 0.000 1.257 18 L HN -0.184 nan 8.230 nan 0.000 0.424 19 I N 2.781 123.128 120.570 -0.373 0.000 2.312 19 I HA 0.265 4.430 4.170 -0.008 0.000 0.290 19 I C -0.755 175.170 176.117 -0.321 0.000 1.008 19 I CA -0.207 60.954 61.300 -0.231 0.000 1.226 19 I CB 0.827 38.741 38.000 -0.143 0.000 1.371 19 I HN 0.324 nan 8.210 nan 0.000 0.468 20 F N 5.122 125.055 119.950 -0.028 0.000 2.410 20 F HA 0.441 4.962 4.527 -0.009 0.000 0.349 20 F C 0.411 176.194 175.800 -0.028 0.000 1.117 20 F CA -0.342 57.640 58.000 -0.031 0.000 1.104 20 F CB 1.099 40.079 39.000 -0.033 0.000 1.122 20 F HN 0.389 nan 8.300 nan 0.000 0.483 21 Q N 1.505 121.383 119.800 0.130 0.000 2.413 21 Q HA 0.639 4.974 4.340 -0.008 0.000 0.276 21 Q C 0.485 176.515 176.000 0.051 0.000 1.099 21 Q CA -0.626 55.216 55.803 0.065 0.000 0.814 21 Q CB 2.496 31.248 28.738 0.023 0.000 1.379 21 Q HN 0.882 nan 8.270 nan 0.000 0.436 22 G N 1.932 110.746 108.800 0.023 0.000 2.574 22 G HA2 -0.305 3.650 3.960 -0.008 0.000 0.286 22 G HA3 -0.305 3.650 3.960 -0.008 0.000 0.286 22 G C -0.122 174.785 174.900 0.013 0.000 1.212 22 G CA 0.355 45.459 45.100 0.006 0.000 0.979 22 G HN 0.768 nan 8.290 nan 0.000 0.557 23 D N 1.922 122.325 120.400 0.006 0.000 2.328 23 D HA 0.422 5.057 4.640 -0.008 0.000 0.221 23 D C 1.380 177.686 176.300 0.010 0.000 1.072 23 D CA 0.782 54.782 54.000 0.001 0.000 0.850 23 D CB -0.004 40.794 40.800 -0.003 0.000 0.922 23 D HN 0.836 nan 8.370 nan 0.000 0.516 24 A N 1.568 124.417 122.820 0.048 0.000 2.511 24 A HA 0.293 4.608 4.320 -0.008 0.000 0.242 24 A C 0.479 178.097 177.584 0.057 0.000 1.069 24 A CA 0.236 52.329 52.037 0.093 0.000 0.763 24 A CB 0.182 19.286 19.000 0.174 0.000 1.001 24 A HN 0.250 nan 8.150 nan 0.000 0.498 25 Q N 1.267 121.059 119.800 -0.013 0.000 2.633 25 Q HA 0.568 4.903 4.340 -0.008 0.000 0.289 25 Q C -1.516 174.421 176.000 -0.104 0.000 0.940 25 Q CA -1.052 54.620 55.803 -0.219 0.000 0.785 25 Q CB 0.780 29.388 28.738 -0.216 0.000 1.467 25 Q HN 0.422 nan 8.270 nan 0.000 0.401 26 I N 1.515 121.994 120.570 -0.152 0.000 2.428 26 I HA 0.417 4.581 4.170 -0.008 0.000 0.289 26 I C -0.604 175.507 176.117 -0.010 0.000 1.019 26 I CA -0.298 60.995 61.300 -0.013 0.000 1.351 26 I CB 0.887 38.922 38.000 0.057 0.000 1.412 26 I HN 0.594 nan 8.210 nan 0.000 0.513 27 K N 2.616 123.033 120.400 0.029 0.000 2.589 27 K HA 0.463 4.778 4.320 -0.008 0.000 0.253 27 K C 0.171 176.806 176.600 0.058 0.000 0.974 27 K CA -0.395 55.910 56.287 0.030 0.000 0.835 27 K CB 0.980 33.488 32.500 0.014 0.000 1.272 27 K HN 0.946 nan 8.250 nan 0.000 0.444 28 N N 1.555 120.292 118.700 0.061 0.000 2.738 28 N HA -0.274 4.461 4.740 -0.008 0.000 0.249 28 N C 0.203 175.775 175.510 0.104 0.000 1.047 28 N CA 1.171 54.264 53.050 0.072 0.000 0.707 28 N CB -2.472 36.052 38.487 0.061 0.000 0.937 28 N HN 0.998 nan 8.380 nan 0.000 0.545 29 N N -3.460 115.317 118.700 0.129 0.000 2.714 29 N HA -0.065 4.670 4.740 -0.008 0.000 0.250 29 N C 0.052 175.720 175.510 0.263 0.000 1.117 29 N CA 1.998 55.159 53.050 0.185 0.000 0.719 29 N CB -1.328 37.246 38.487 0.145 0.000 1.081 29 N HN 2.190 nan 8.380 nan 0.000 0.557 30 A N -1.420 121.535 122.820 0.226 0.000 2.556 30 A HA 0.755 5.070 4.320 -0.008 0.000 0.294 30 A C -0.584 177.032 177.584 0.053 0.000 1.091 30 A CA -0.583 51.589 52.037 0.225 0.000 0.704 30 A CB 1.569 20.664 19.000 0.157 0.000 1.300 30 A HN 0.049 nan 8.150 nan 0.000 0.406 31 V N 2.610 122.422 119.914 -0.169 0.000 2.385 31 V HA 0.267 4.382 4.120 -0.008 0.000 0.269 31 V C -0.453 175.571 176.094 -0.117 0.000 1.043 31 V CA -0.410 61.740 62.300 -0.250 0.000 0.906 31 V CB 1.101 32.565 31.823 -0.599 0.000 0.995 31 V HN 0.765 nan 8.190 nan 0.000 0.467 32 Q N 4.998 124.775 119.800 -0.038 0.000 2.441 32 Q HA 0.360 4.695 4.340 -0.008 0.000 0.234 32 Q C 0.886 176.890 176.000 0.007 0.000 1.078 32 Q CA -0.120 55.685 55.803 0.003 0.000 0.907 32 Q CB 1.424 30.172 28.738 0.017 0.000 1.269 32 Q HN 0.697 nan 8.270 nan 0.000 0.502 33 L N 0.845 122.070 121.223 0.004 0.000 2.083 33 L HA -0.112 4.223 4.340 -0.008 0.000 0.209 33 L C 1.136 178.014 176.870 0.013 0.000 1.083 33 L CA 1.197 56.032 54.840 -0.007 0.000 0.752 33 L CB -0.222 41.809 42.059 -0.046 0.000 0.899 33 L HN 0.470 nan 8.230 nan 0.000 0.433 34 T N -2.631 111.964 114.554 0.069 0.000 2.895 34 T HA 0.271 4.616 4.350 -0.008 0.000 0.283 34 T C -0.250 174.493 174.700 0.072 0.000 1.014 34 T CA -0.926 61.222 62.100 0.080 0.000 1.037 34 T CB 2.271 71.249 68.868 0.183 0.000 1.006 34 T HN -0.040 nan 8.240 nan 0.000 0.468 35 K N 1.568 121.994 120.400 0.043 0.000 2.489 35 K HA 0.249 4.564 4.320 -0.008 0.000 0.278 35 K C -0.012 176.604 176.600 0.026 0.000 1.000 35 K CA -0.034 56.266 56.287 0.021 0.000 1.012 35 K CB 0.073 32.574 32.500 0.001 0.000 0.903 35 K HN 0.923 nan 8.250 nan 0.000 0.485 36 T N 0.551 115.113 114.554 0.014 0.000 2.907 36 T HA 0.299 4.644 4.350 -0.008 0.000 0.292 36 T C -0.482 174.215 174.700 -0.004 0.000 1.043 36 T CA -1.099 61.010 62.100 0.014 0.000 1.003 36 T CB 1.442 70.326 68.868 0.027 0.000 1.084 36 T HN 0.659 nan 8.240 nan 0.000 0.483 37 D N 1.097 121.491 120.400 -0.009 0.000 2.440 37 D HA 0.490 5.125 4.640 -0.008 0.000 0.269 37 D C 1.996 178.293 176.300 -0.006 0.000 1.249 37 D CA -0.106 53.884 54.000 -0.015 0.000 1.055 37 D CB -0.240 40.546 40.800 -0.023 0.000 1.104 37 D HN 0.645 nan 8.370 nan 0.000 0.561 38 S N -1.138 114.558 115.700 -0.008 0.000 2.383 38 S HA -0.202 4.263 4.470 -0.008 0.000 0.229 38 S C 2.068 176.670 174.600 0.003 0.000 1.030 38 S CA 2.006 60.204 58.200 -0.003 0.000 1.002 38 S CB -1.796 nan 63.200 nan 0.000 0.829 38 S HN 0.714 nan 8.310 nan 0.000 0.467 39 N N 0.268 118.971 118.700 0.005 0.000 2.459 39 N HA 0.332 5.067 4.740 -0.008 0.000 0.181 39 N C 1.747 177.266 175.510 0.016 0.000 1.046 39 N CA 1.223 54.279 53.050 0.011 0.000 0.904 39 N CB -0.678 nan 38.487 nan 0.000 0.964 39 N HN 1.586 nan 8.380 nan 0.000 0.444 40 G N -0.927 107.883 108.800 0.015 0.000 2.144 40 G HA2 -0.186 3.769 3.960 -0.008 0.000 0.218 40 G HA3 -0.186 3.769 3.960 -0.008 0.000 0.218 40 G C -0.305 174.615 174.900 0.032 0.000 0.988 40 G CA 0.076 45.190 45.100 0.022 0.000 0.659 40 G HN 0.739 nan 8.290 nan 0.000 0.522 41 N N 2.061 120.780 118.700 0.033 0.000 2.509 41 N HA 0.482 5.217 4.740 -0.008 0.000 0.287 41 N C -2.378 173.165 175.510 0.056 0.000 1.121 41 N CA -1.470 51.613 53.050 0.055 0.000 0.977 41 N CB 1.685 40.208 38.487 0.059 0.000 1.167 41 N HN 0.118 nan 8.380 nan 0.000 0.476 42 P HA -0.007 nan 4.420 nan 0.000 0.269 42 P C -0.603 176.675 177.300 -0.037 0.000 1.209 42 P CA -0.092 63.092 63.100 0.141 0.000 0.776 42 P CB 0.944 32.826 31.700 0.303 0.000 0.876 43 V N -1.173 118.678 119.914 -0.106 0.000 3.046 43 V HA 0.889 5.004 4.120 -0.008 0.000 0.316 43 V C -0.150 175.806 176.094 -0.229 0.000 1.104 43 V CA -1.324 60.787 62.300 -0.315 0.000 1.006 43 V CB 1.270 32.997 31.823 -0.161 0.000 1.058 43 V HN 0.720 nan 8.190 nan 0.000 0.440 44 A N 0.831 123.481 122.820 -0.283 0.000 2.257 44 A HA 0.702 5.017 4.320 -0.008 0.000 0.289 44 A C 0.765 178.347 177.584 -0.004 0.000 1.095 44 A CA 0.149 52.159 52.037 -0.045 0.000 0.836 44 A CB 0.188 19.180 19.000 -0.013 0.000 1.111 44 A HN 2.170 nan 8.150 nan 0.000 0.497 45 S N -0.727 114.998 115.700 0.042 0.000 3.484 45 S HA -0.113 4.352 4.470 -0.008 0.000 0.384 45 S C -0.037 174.572 174.600 0.015 0.000 0.932 45 S CA 1.139 59.355 58.200 0.026 0.000 1.293 45 S CB -1.595 61.611 63.200 0.009 0.000 0.919 45 S HN 1.538 nan 8.310 nan 0.000 0.540 46 T N 0.578 115.149 114.554 0.028 0.000 2.933 46 T HA 0.672 5.017 4.350 -0.008 0.000 0.305 46 T C -0.810 173.891 174.700 0.002 0.000 1.092 46 T CA -0.453 61.656 62.100 0.015 0.000 1.008 46 T CB 1.524 70.408 68.868 0.026 0.000 1.102 46 T HN 0.279 nan 8.240 nan 0.000 0.469 47 V N 2.635 122.539 119.914 -0.016 0.000 2.888 47 V HA 0.943 5.058 4.120 -0.008 0.000 0.309 47 V C 0.341 176.412 176.094 -0.039 0.000 1.114 47 V CA -0.561 61.714 62.300 -0.043 0.000 0.940 47 V CB 1.994 33.790 31.823 -0.046 0.000 1.021 47 V HN 1.212 nan 8.190 nan 0.000 0.426 48 G N 3.285 112.051 108.800 -0.056 0.000 2.742 48 G HA2 0.801 4.756 3.960 -0.008 0.000 0.296 48 G HA3 0.801 4.756 3.960 -0.008 0.000 0.296 48 G C -1.562 173.317 174.900 -0.035 0.000 1.436 48 G CA -0.809 44.275 45.100 -0.026 0.000 0.928 48 G HN 0.605 nan 8.290 nan 0.000 0.520 49 R N 0.017 120.517 120.500 0.001 0.000 2.707 49 R HA 0.677 5.012 4.340 -0.008 0.000 0.272 49 R C -0.916 175.391 176.300 0.011 0.000 1.011 49 R CA -0.934 55.180 56.100 0.024 0.000 0.893 49 R CB 2.549 32.873 30.300 0.040 0.000 1.233 49 R HN 0.741 nan 8.270 nan 0.000 0.464 50 I N -1.135 119.423 120.570 -0.020 0.000 2.730 50 I HA 0.660 4.825 4.170 -0.008 0.000 0.298 50 I C -1.316 174.726 176.117 -0.124 0.000 1.089 50 I CA -1.166 60.032 61.300 -0.169 0.000 1.041 50 I CB 2.177 39.987 38.000 -0.316 0.000 1.235 50 I HN 0.382 nan 8.210 nan 0.000 0.423 51 L N 4.059 125.193 121.223 -0.148 0.000 2.409 51 L HA 0.516 4.851 4.340 -0.008 0.000 0.262 51 L C -0.995 175.879 176.870 0.007 0.000 0.992 51 L CA -0.652 54.134 54.840 -0.091 0.000 0.817 51 L CB 2.552 44.533 42.059 -0.130 0.000 1.350 51 L HN 0.560 nan 8.230 nan 0.000 0.411 52 F N 0.705 120.643 119.950 -0.021 0.000 2.399 52 F HA 0.151 4.673 4.527 -0.009 0.000 0.342 52 F C 1.502 177.223 175.800 -0.131 0.000 1.106 52 F CA 0.204 58.133 58.000 -0.120 0.000 1.196 52 F CB 1.613 40.428 39.000 -0.308 0.000 1.163 52 F HN 0.641 nan 8.300 nan 0.000 0.547 53 S N 4.085 119.311 115.700 -0.789 0.000 2.368 53 S HA 0.038 4.503 4.470 -0.008 0.000 0.224 53 S C 1.031 175.418 174.600 -0.355 0.000 1.029 53 S CA 0.383 58.280 58.200 -0.506 0.000 0.988 53 S CB -0.791 62.119 63.200 -0.484 0.000 0.838 53 S HN 0.817 nan 8.310 nan 0.000 0.462 54 A N 1.926 124.488 122.820 -0.431 0.000 2.440 54 A HA 0.379 4.694 4.320 -0.008 0.000 0.251 54 A C 0.212 177.884 177.584 0.147 0.000 1.089 54 A CA -0.447 51.576 52.037 -0.025 0.000 0.779 54 A CB 0.046 19.166 19.000 0.201 0.000 1.022 54 A HN 0.604 nan 8.150 nan 0.000 0.492 55 Q N 0.703 120.588 119.800 0.142 0.000 2.293 55 Q HA 0.426 4.761 4.340 -0.008 0.000 0.251 55 Q C -0.713 175.538 176.000 0.418 0.000 0.930 55 Q CA -0.400 55.548 55.803 0.241 0.000 0.893 55 Q CB 1.485 30.343 28.738 0.199 0.000 1.215 55 Q HN 0.531 nan 8.270 nan 0.000 0.425 56 V N 1.974 122.088 119.914 0.334 0.000 2.439 56 V HA 0.089 4.204 4.120 -0.008 0.000 0.282 56 V C -0.231 175.941 176.094 0.130 0.000 1.039 56 V CA -0.492 61.970 62.300 0.270 0.000 0.913 56 V CB 1.071 33.006 31.823 0.186 0.000 0.983 56 V HN 0.739 nan 8.190 nan 0.000 0.460 57 H N 4.071 122.968 119.070 -0.288 0.000 2.969 57 H HA 0.170 4.723 4.556 -0.007 0.000 0.269 57 H C 0.756 175.868 175.328 -0.360 0.000 1.223 57 H CA -0.706 54.807 56.048 -0.891 0.000 1.400 57 H CB 1.020 30.056 29.762 -1.211 0.000 1.500 57 H HN 0.631 nan 8.280 nan 0.000 0.486 58 L N 7.179 128.347 121.223 -0.092 0.000 2.109 58 L HA 0.024 4.359 4.340 -0.008 0.000 0.207 58 L C -0.076 176.896 176.870 0.170 0.000 1.086 58 L CA 0.944 55.849 54.840 0.108 0.000 0.760 58 L CB 0.049 42.246 42.059 0.230 0.000 0.910 58 L HN 0.621 nan 8.230 nan 0.000 0.437 59 W N -1.256 119.904 121.300 -0.233 0.000 3.146 59 W HA 0.493 5.151 4.660 -0.005 0.000 0.319 59 W C -1.198 175.112 176.519 -0.348 0.000 1.258 59 W CA -0.994 56.202 57.345 -0.247 0.000 1.189 59 W CB 0.581 29.990 29.460 -0.085 0.000 1.412 59 W HN -0.070 nan 8.180 nan 0.000 0.567 60 E N 1.762 121.879 120.200 -0.138 0.000 2.255 60 E HA 0.206 4.551 4.350 -0.008 0.000 0.256 60 E C 0.644 177.281 176.600 0.061 0.000 0.887 60 E CA -0.271 56.011 56.400 -0.197 0.000 0.782 60 E CB 2.519 32.047 29.700 -0.287 0.000 1.214 60 E HN 0.370 nan 8.360 nan 0.000 0.417 61 K N 2.251 122.679 120.400 0.046 0.000 1.991 61 K HA -0.174 4.141 4.320 -0.008 0.000 0.212 61 K C 1.960 178.642 176.600 0.137 0.000 1.049 61 K CA 2.461 58.866 56.287 0.197 0.000 0.932 61 K CB -0.907 31.680 32.500 0.146 0.000 0.717 61 K HN 0.681 nan 8.250 nan 0.000 0.441 62 S N 0.638 116.391 115.700 0.089 0.000 2.380 62 S HA -0.234 4.231 4.470 -0.008 0.000 0.229 62 S C 2.148 176.807 174.600 0.099 0.000 1.043 62 S CA 2.320 60.573 58.200 0.087 0.000 1.038 62 S CB -0.939 62.307 63.200 0.077 0.000 0.872 62 S HN 0.753 nan 8.310 nan 0.000 0.456 63 S N -0.201 115.558 115.700 0.097 0.000 2.535 63 S HA 0.335 4.800 4.470 -0.008 0.000 0.214 63 S C 0.929 175.622 174.600 0.155 0.000 0.980 63 S CA 0.626 58.906 58.200 0.132 0.000 0.907 63 S CB -0.121 63.138 63.200 0.097 0.000 0.790 63 S HN 1.085 nan 8.310 nan 0.000 0.510 64 S N 0.565 116.345 115.700 0.133 0.000 3.586 64 S HA -0.176 4.289 4.470 -0.008 0.000 0.309 64 S C 0.048 174.715 174.600 0.112 0.000 1.195 64 S CA 0.278 58.563 58.200 0.142 0.000 0.895 64 S CB -1.587 61.696 63.200 0.137 0.000 0.983 64 S HN 0.792 nan 8.310 nan 0.000 0.563 65 R N 0.100 120.625 120.500 0.042 0.000 2.536 65 R HA 0.715 5.050 4.340 -0.008 0.000 0.279 65 R C -0.423 175.888 176.300 0.018 0.000 1.001 65 R CA -0.509 55.555 56.100 -0.060 0.000 1.027 65 R CB 1.632 31.766 30.300 -0.276 0.000 1.096 65 R HN 0.165 nan 8.270 nan 0.000 0.502 66 V N 1.208 121.133 119.914 0.017 0.000 2.841 66 V HA 0.472 4.587 4.120 -0.008 0.000 0.310 66 V C -0.274 175.871 176.094 0.086 0.000 1.090 66 V CA -1.111 61.255 62.300 0.110 0.000 0.930 66 V CB 1.908 33.814 31.823 0.138 0.000 1.014 66 V HN 0.948 nan 8.190 nan 0.000 0.425 67 A N 2.933 125.846 122.820 0.156 0.000 2.371 67 A HA 0.499 4.814 4.320 -0.008 0.000 0.257 67 A C 0.088 177.815 177.584 0.239 0.000 1.089 67 A CA -0.264 51.870 52.037 0.163 0.000 0.794 67 A CB 0.083 19.203 19.000 0.201 0.000 1.029 67 A HN 0.963 nan 8.150 nan 0.000 0.488 68 N N 1.090 119.852 118.700 0.103 0.000 2.425 68 N HA 0.595 5.330 4.740 -0.008 0.000 0.268 68 N C -1.013 174.532 175.510 0.058 0.000 0.991 68 N CA -0.485 52.562 53.050 -0.005 0.000 0.931 68 N CB 0.536 38.971 38.487 -0.086 0.000 1.130 68 N HN 0.544 nan 8.380 nan 0.000 0.493 69 F N 1.196 121.177 119.950 0.051 0.000 2.603 69 F HA 0.512 5.034 4.527 -0.008 0.000 0.317 69 F C -0.954 174.767 175.800 -0.131 0.000 1.066 69 F CA -1.021 56.902 58.000 -0.128 0.000 0.941 69 F CB 1.477 40.416 39.000 -0.101 0.000 1.291 69 F HN 0.380 nan 8.300 nan 0.000 0.472 70 Q N 1.609 121.409 119.800 -0.001 0.000 2.289 70 Q HA 0.540 4.875 4.340 -0.008 0.000 0.270 70 Q C -1.956 174.021 176.000 -0.037 0.000 1.038 70 Q CA -0.624 55.184 55.803 0.008 0.000 0.812 70 Q CB 2.228 30.915 28.738 -0.084 0.000 1.300 70 Q HN 0.967 nan 8.270 nan 0.000 0.427 71 S N 3.279 119.077 115.700 0.163 0.000 2.659 71 S HA 0.317 4.782 4.470 -0.008 0.000 0.312 71 S C -1.480 173.279 174.600 0.265 0.000 1.114 71 S CA -0.448 57.918 58.200 0.277 0.000 1.063 71 S CB 1.421 64.722 63.200 0.168 0.000 0.996 71 S HN 0.666 nan 8.310 nan 0.000 0.478 72 Q N 4.568 124.564 119.800 0.327 0.000 2.322 72 Q HA 0.699 5.034 4.340 -0.008 0.000 0.265 72 Q C -1.373 174.907 176.000 0.466 0.000 0.985 72 Q CA -0.741 55.188 55.803 0.211 0.000 0.849 72 Q CB 0.876 29.675 28.738 0.102 0.000 1.274 72 Q HN 0.707 nan 8.270 nan 0.000 0.449 73 F N -0.106 119.999 119.950 0.259 0.000 2.713 73 F HA 0.733 5.255 4.527 -0.009 0.000 0.311 73 F C -1.442 174.453 175.800 0.159 0.000 1.141 73 F CA -0.970 57.194 58.000 0.273 0.000 0.939 73 F CB 1.185 40.366 39.000 0.301 0.000 1.325 73 F HN 0.392 nan 8.300 nan 0.000 0.453 74 S N 1.168 117.091 115.700 0.372 0.000 2.541 74 S HA 0.911 5.376 4.470 -0.008 0.000 0.280 74 S C -1.319 173.452 174.600 0.285 0.000 1.112 74 S CA -0.623 57.683 58.200 0.177 0.000 0.925 74 S CB 1.995 65.241 63.200 0.078 0.000 1.067 74 S HN 1.420 nan 8.310 nan 0.000 0.479 75 F N -0.699 119.294 119.950 0.070 0.000 2.662 75 F HA 0.912 5.434 4.527 -0.009 0.000 0.312 75 F C -0.783 175.056 175.800 0.065 0.000 1.113 75 F CA -0.787 57.239 58.000 0.043 0.000 0.951 75 F CB 1.315 40.315 39.000 -0.001 0.000 1.344 75 F HN 0.820 nan 8.300 nan 0.000 0.462 76 S N 1.565 117.403 115.700 0.229 0.000 2.549 76 S HA 0.863 5.328 4.470 -0.008 0.000 0.280 76 S C -1.594 173.146 174.600 0.233 0.000 1.109 76 S CA -0.847 57.437 58.200 0.141 0.000 0.905 76 S CB 1.831 65.083 63.200 0.086 0.000 1.081 76 S HN 0.869 nan 8.310 nan 0.000 0.477 77 L N 1.670 123.002 121.223 0.183 0.000 2.362 77 L HA 0.692 5.027 4.340 -0.008 0.000 0.275 77 L C -0.355 176.532 176.870 0.029 0.000 0.998 77 L CA -0.611 54.288 54.840 0.098 0.000 0.820 77 L CB 2.060 44.209 42.059 0.150 0.000 1.270 77 L HN 0.786 nan 8.230 nan 0.000 0.415 78 K N 1.651 122.044 120.400 -0.012 0.000 2.464 78 K HA 0.715 5.030 4.320 -0.008 0.000 0.253 78 K C -1.501 175.085 176.600 -0.024 0.000 0.933 78 K CA -0.361 55.918 56.287 -0.012 0.000 0.801 78 K CB 2.413 34.920 32.500 0.011 0.000 1.271 78 K HN 0.536 nan 8.250 nan 0.000 0.430 79 S N 3.162 118.839 115.700 -0.039 0.000 2.535 79 S HA 0.400 4.865 4.470 -0.008 0.000 0.272 79 S C -2.445 172.128 174.600 -0.045 0.000 1.149 79 S CA -1.186 56.986 58.200 -0.047 0.000 0.888 79 S CB 1.537 64.655 63.200 -0.136 0.000 1.110 79 S HN 0.510 nan 8.310 nan 0.000 0.463 80 P HA 0.071 nan 4.420 nan 0.000 0.220 80 P C -0.156 177.122 177.300 -0.037 0.000 1.148 80 P CA 0.865 63.968 63.100 0.005 0.000 0.803 80 P CB 0.079 31.819 31.700 0.066 0.000 0.782 81 L N -1.599 119.568 121.223 -0.094 0.000 2.439 81 L HA 0.176 4.511 4.340 -0.008 0.000 0.259 81 L C 1.698 178.471 176.870 -0.162 0.000 1.129 81 L CA -0.351 54.416 54.840 -0.123 0.000 0.803 81 L CB 0.523 42.478 42.059 -0.172 0.000 1.161 81 L HN -0.233 nan 8.230 nan 0.000 0.462 82 S N 0.033 115.639 115.700 -0.156 0.000 2.442 82 S HA -0.075 4.390 4.470 -0.008 0.000 0.236 82 S C 0.602 175.040 174.600 -0.270 0.000 1.007 82 S CA 0.984 59.083 58.200 -0.167 0.000 0.965 82 S CB -0.342 62.788 63.200 -0.117 0.000 0.773 82 S HN 0.618 nan 8.310 nan 0.000 0.504 83 N N -0.586 117.828 118.700 -0.475 0.000 2.509 83 N HA 0.615 5.350 4.740 -0.008 0.000 0.280 83 N C -0.648 174.388 175.510 -0.790 0.000 1.306 83 N CA -0.089 52.522 53.050 -0.732 0.000 0.782 83 N CB 2.062 39.806 38.487 -1.239 0.000 1.493 83 N HN 0.257 nan 8.380 nan 0.000 0.498 84 G N -0.946 107.524 108.800 -0.549 0.000 2.682 84 G HA2 0.798 4.753 3.960 -0.008 0.000 0.290 84 G HA3 0.798 4.753 3.960 -0.008 0.000 0.290 84 G C -1.887 173.072 174.900 0.098 0.000 1.425 84 G CA -0.282 44.692 45.100 -0.210 0.000 0.807 84 G HN 0.665 nan 8.290 nan 0.000 0.482 85 A N -0.967 121.966 122.820 0.189 0.000 2.566 85 A HA 0.777 5.092 4.320 -0.008 0.000 0.292 85 A C -0.315 177.473 177.584 0.339 0.000 1.112 85 A CA -0.385 51.815 52.037 0.272 0.000 0.707 85 A CB 1.543 20.692 19.000 0.248 0.000 1.302 85 A HN 0.469 nan 8.150 nan 0.000 0.409 86 D N -0.422 120.192 120.400 0.357 0.000 2.422 86 D HA 0.389 5.024 4.640 -0.008 0.000 0.218 86 D C 0.736 177.221 176.300 0.308 0.000 1.047 86 D CA 1.561 55.722 54.000 0.269 0.000 0.885 86 D CB 1.258 42.165 40.800 0.178 0.000 1.035 86 D HN 1.125 nan 8.370 nan 0.000 0.502 87 G N 0.858 109.888 108.800 0.385 0.000 2.361 87 G HA2 0.220 4.175 3.960 -0.008 0.000 0.305 87 G HA3 0.220 4.175 3.960 -0.008 0.000 0.305 87 G C -1.975 173.002 174.900 0.129 0.000 1.367 87 G CA -0.779 44.519 45.100 0.330 0.000 0.951 87 G HN 0.083 nan 8.290 nan 0.000 0.615 88 I N -0.088 120.554 120.570 0.120 0.000 2.785 88 I HA 0.866 5.031 4.170 -0.008 0.000 0.302 88 I C -0.281 175.863 176.117 0.045 0.000 1.069 88 I CA -1.031 60.242 61.300 -0.046 0.000 1.045 88 I CB 2.009 39.861 38.000 -0.246 0.000 1.236 88 I HN 1.512 nan 8.210 nan 0.000 0.429 89 A N 5.385 128.230 122.820 0.042 0.000 2.520 89 A HA 0.604 4.919 4.320 -0.008 0.000 0.298 89 A C -1.730 175.915 177.584 0.102 0.000 1.051 89 A CA -0.423 51.689 52.037 0.124 0.000 0.690 89 A CB 1.246 20.260 19.000 0.025 0.000 1.281 89 A HN 0.624 nan 8.150 nan 0.000 0.402 90 F N 3.137 123.036 119.950 -0.086 0.000 2.394 90 F HA 0.769 5.290 4.527 -0.010 0.000 0.340 90 F C -0.807 174.899 175.800 -0.155 0.000 1.105 90 F CA -1.414 56.262 58.000 -0.540 0.000 1.124 90 F CB 0.702 39.412 39.000 -0.485 0.000 1.145 90 F HN 0.592 nan 8.300 nan 0.000 0.505 91 F N 5.026 124.216 119.950 -1.268 0.000 2.643 91 F HA 0.805 5.328 4.527 -0.007 0.000 0.314 91 F C -1.989 173.248 175.800 -0.937 0.000 1.096 91 F CA -2.071 55.389 58.000 -0.901 0.000 0.953 91 F CB 1.030 39.720 39.000 -0.517 0.000 1.345 91 F HN 0.285 nan 8.300 nan 0.000 0.468 92 I N 2.194 122.429 120.570 -0.558 0.000 2.466 92 I HA 0.830 4.995 4.170 -0.008 0.000 0.289 92 I C -0.454 175.546 176.117 -0.196 0.000 1.026 92 I CA -0.842 60.175 61.300 -0.473 0.000 1.078 92 I CB 1.533 39.329 38.000 -0.339 0.000 1.249 92 I HN 1.063 nan 8.210 nan 0.000 0.429 93 A N 6.658 129.373 122.820 -0.174 0.000 2.581 93 A HA 0.859 5.174 4.320 -0.008 0.000 0.290 93 A C -2.998 174.565 177.584 -0.036 0.000 1.119 93 A CA -1.586 50.426 52.037 -0.043 0.000 0.670 93 A CB 1.376 20.417 19.000 0.067 0.000 1.280 93 A HN 0.382 nan 8.150 nan 0.000 0.425 94 P HA 0.158 nan 4.420 nan 0.000 0.266 94 P C -1.980 175.316 177.300 -0.007 0.000 1.193 94 P CA -0.502 62.604 63.100 0.010 0.000 0.770 94 P CB 0.245 31.951 31.700 0.011 0.000 0.836 95 P HA -0.205 nan 4.420 nan 0.000 0.216 95 P C 0.581 177.860 177.300 -0.034 0.000 1.150 95 P CA 1.629 64.717 63.100 -0.020 0.000 0.843 95 P CB -0.227 31.462 31.700 -0.017 0.000 0.787 96 D N -2.537 117.845 120.400 -0.029 0.000 2.336 96 D HA -0.008 4.627 4.640 -0.008 0.000 0.228 96 D C 0.282 176.567 176.300 -0.026 0.000 1.120 96 D CA 0.064 54.045 54.000 -0.032 0.000 0.839 96 D CB -1.363 39.418 40.800 -0.032 0.000 0.932 96 D HN -0.015 nan 8.370 nan 0.000 0.509 97 T N 0.550 115.093 114.554 -0.017 0.000 2.934 97 T HA 0.298 4.643 4.350 -0.008 0.000 0.306 97 T C 0.148 174.840 174.700 -0.013 0.000 1.042 97 T CA 0.364 62.457 62.100 -0.011 0.000 1.145 97 T CB 0.303 69.190 68.868 0.032 0.000 0.982 97 T HN 0.438 nan 8.240 nan 0.000 0.544 98 T N 2.300 116.832 114.554 -0.036 0.000 2.883 98 T HA 0.567 4.912 4.350 -0.008 0.000 0.296 98 T C 0.041 174.697 174.700 -0.075 0.000 1.117 98 T CA -1.022 61.053 62.100 -0.041 0.000 1.006 98 T CB 0.700 69.547 68.868 -0.036 0.000 1.191 98 T HN 0.574 nan 8.240 nan 0.000 0.508 99 I N 2.609 123.135 120.570 -0.074 0.000 2.662 99 I HA 0.165 4.330 4.170 -0.008 0.000 0.285 99 I C -2.004 174.061 176.117 -0.086 0.000 1.161 99 I CA -1.368 59.872 61.300 -0.100 0.000 1.415 99 I CB 0.047 38.002 38.000 -0.075 0.000 1.385 99 I HN 0.475 nan 8.210 nan 0.000 0.552 100 P HA 0.021 nan 4.420 nan 0.000 0.271 100 P C -0.357 176.913 177.300 -0.049 0.000 1.218 100 P CA -0.295 62.759 63.100 -0.075 0.000 0.780 100 P CB 0.649 32.296 31.700 -0.088 0.000 0.901 101 S N 1.938 117.618 115.700 -0.033 0.000 2.516 101 S HA 0.357 4.821 4.470 -0.008 0.000 0.282 101 S C 1.249 175.842 174.600 -0.013 0.000 1.286 101 S CA 0.734 58.921 58.200 -0.022 0.000 1.066 101 S CB -1.357 61.833 63.200 -0.016 0.000 0.884 101 S HN 0.879 nan 8.310 nan 0.000 0.491 102 G N 3.433 112.228 108.800 -0.009 0.000 2.176 102 G HA2 -0.260 3.695 3.960 -0.008 0.000 0.252 102 G HA3 -0.260 3.695 3.960 -0.008 0.000 0.252 102 G C 0.437 175.343 174.900 0.010 0.000 1.024 102 G CA 0.491 45.593 45.100 0.003 0.000 0.755 102 G HN 1.510 nan 8.290 nan 0.000 0.507 103 S N -0.595 115.102 115.700 -0.005 0.000 2.685 103 S HA 0.567 5.032 4.470 -0.008 0.000 0.240 103 S C 1.348 175.951 174.600 0.005 0.000 0.967 103 S CA 0.538 58.736 58.200 -0.002 0.000 1.009 103 S CB 0.686 63.860 63.200 -0.043 0.000 0.776 103 S HN 1.417 nan 8.310 nan 0.000 0.467 104 G N 0.541 109.350 108.800 0.016 0.000 2.553 104 G HA2 0.516 4.471 3.960 -0.008 0.000 0.278 104 G HA3 0.516 4.471 3.960 -0.008 0.000 0.278 104 G C 0.902 175.837 174.900 0.058 0.000 1.349 104 G CA -0.143 44.970 45.100 0.022 0.000 1.037 104 G HN 1.085 nan 8.290 nan 0.000 0.508 105 G N -0.410 108.427 108.800 0.061 0.000 2.651 105 G HA2 -0.054 3.901 3.960 -0.008 0.000 0.315 105 G HA3 -0.054 3.901 3.960 -0.008 0.000 0.315 105 G C 1.600 176.578 174.900 0.131 0.000 1.258 105 G CA 1.152 46.306 45.100 0.090 0.000 1.002 105 G HN 1.836 nan 8.290 nan 0.000 0.551 106 G N -0.240 108.674 108.800 0.191 0.000 2.498 106 G HA2 0.138 4.093 3.960 -0.008 0.000 0.219 106 G HA3 0.138 4.093 3.960 -0.008 0.000 0.219 106 G C 1.669 176.804 174.900 0.392 0.000 1.119 106 G CA 1.203 46.507 45.100 0.339 0.000 0.766 106 G HN 0.704 nan 8.290 nan 0.000 0.552 107 L N -0.219 121.145 121.223 0.236 0.000 2.599 107 L HA 0.278 4.613 4.340 -0.008 0.000 0.230 107 L C 1.208 178.131 176.870 0.088 0.000 1.141 107 L CA -0.120 54.789 54.840 0.115 0.000 0.877 107 L CB -0.163 41.942 42.059 0.077 0.000 1.009 107 L HN 0.145 nan 8.230 nan 0.000 0.447 108 L N 0.224 121.482 121.223 0.059 0.000 4.312 108 L HA -0.326 4.009 4.340 -0.008 0.000 0.427 108 L C 1.199 177.993 176.870 -0.126 0.000 1.149 108 L CA 0.467 55.290 54.840 -0.028 0.000 0.978 108 L CB -2.407 39.642 42.059 -0.016 0.000 1.963 108 L HN 0.572 nan 8.230 nan 0.000 0.970 109 G N -0.996 107.739 108.800 -0.108 0.000 2.143 109 G HA2 -0.318 3.636 3.960 -0.008 0.000 0.248 109 G HA3 -0.318 3.636 3.960 -0.008 0.000 0.248 109 G C 0.582 175.294 174.900 -0.314 0.000 0.991 109 G CA 0.478 45.472 45.100 -0.177 0.000 0.689 109 G HN 0.418 nan 8.290 nan 0.000 0.522 110 L N -2.224 118.801 121.223 -0.329 0.000 2.500 110 L HA 0.479 4.814 4.340 -0.008 0.000 0.219 110 L C 0.700 177.125 176.870 -0.742 0.000 1.057 110 L CA 0.260 54.711 54.840 -0.648 0.000 0.854 110 L CB 0.180 41.763 42.059 -0.793 0.000 1.078 110 L HN 0.149 nan 8.230 nan 0.000 0.480 111 F N -0.306 119.515 119.950 -0.215 0.000 2.593 111 F HA 0.669 5.192 4.527 -0.007 0.000 0.320 111 F C 0.380 176.094 175.800 -0.142 0.000 1.060 111 F CA -1.216 56.674 58.000 -0.183 0.000 0.940 111 F CB 1.103 39.969 39.000 -0.222 0.000 1.268 111 F HN -0.294 nan 8.300 nan 0.000 0.475 112 A N 1.948 124.817 122.820 0.081 0.000 2.327 112 A HA 0.548 4.863 4.320 -0.008 0.000 0.283 112 A C -2.006 175.591 177.584 0.021 0.000 1.127 112 A CA -1.427 50.625 52.037 0.026 0.000 0.810 112 A CB 0.422 19.426 19.000 0.006 0.000 1.066 112 A HN 0.603 nan 8.150 nan 0.000 0.492 113 P HA -0.148 nan 4.420 nan 0.000 0.216 113 P C 1.637 178.937 177.300 0.001 0.000 1.153 113 P CA 2.028 65.136 63.100 0.013 0.000 0.858 113 P CB 0.204 31.922 31.700 0.031 0.000 0.789 114 G N -1.243 107.558 108.800 0.003 0.000 2.422 114 G HA2 -0.165 3.790 3.960 -0.008 0.000 0.218 114 G HA3 -0.165 3.790 3.960 -0.008 0.000 0.218 114 G C 1.090 175.984 174.900 -0.011 0.000 1.140 114 G CA 1.542 46.641 45.100 -0.001 0.000 0.775 114 G HN 0.413 nan 8.290 nan 0.000 0.545 115 T N -3.194 111.353 114.554 -0.011 0.000 3.200 115 T HA 0.608 4.953 4.350 -0.008 0.000 0.284 115 T C 1.941 176.620 174.700 -0.035 0.000 1.009 115 T CA 0.835 62.926 62.100 -0.015 0.000 0.907 115 T CB 0.839 69.711 68.868 0.007 0.000 1.120 115 T HN 0.229 nan 8.240 nan 0.000 0.534 116 A N 1.941 124.705 122.820 -0.092 0.000 2.032 116 A HA -0.123 4.192 4.320 -0.008 0.000 0.221 116 A C 2.063 179.373 177.584 -0.457 0.000 1.165 116 A CA 1.311 53.187 52.037 -0.268 0.000 0.645 116 A CB -0.454 18.309 19.000 -0.395 0.000 0.807 116 A HN 0.659 nan 8.150 nan 0.000 0.453 117 Q N -1.642 117.991 119.800 -0.280 0.000 2.159 117 Q HA 0.158 4.493 4.340 -0.008 0.000 0.217 117 Q C 0.224 176.144 176.000 -0.133 0.000 0.818 117 Q CA 0.316 55.967 55.803 -0.254 0.000 1.008 117 Q CB 0.012 28.631 28.738 -0.199 0.000 1.148 117 Q HN 0.720 nan 8.270 nan 0.000 0.491 118 N N 0.842 119.491 118.700 -0.085 0.000 2.500 118 N HA 0.118 4.853 4.740 -0.008 0.000 0.236 118 N C 1.043 176.545 175.510 -0.013 0.000 1.022 118 N CA 0.061 53.089 53.050 -0.037 0.000 0.935 118 N CB 0.497 nan 38.487 nan 0.000 1.147 118 N HN 0.225 nan 8.380 nan 0.000 0.512 119 T N -2.516 112.029 114.554 -0.015 0.000 2.759 119 T HA -0.125 4.220 4.350 -0.008 0.000 0.269 119 T C 2.358 177.070 174.700 0.020 0.000 1.042 119 T CA 2.085 64.189 62.100 0.007 0.000 1.140 119 T CB -0.546 68.323 68.868 0.001 0.000 0.864 119 T HN 0.683 nan 8.240 nan 0.000 0.455 120 S N 1.055 116.763 115.700 0.013 0.000 2.507 120 S HA 0.546 5.011 4.470 -0.008 0.000 0.235 120 S C 2.087 176.699 174.600 0.019 0.000 0.988 120 S CA 0.871 59.081 58.200 0.017 0.000 0.944 120 S CB -0.498 62.709 63.200 0.013 0.000 0.762 120 S HN 0.821 nan 8.310 nan 0.000 0.526 121 A N 0.526 123.358 122.820 0.020 0.000 2.348 121 A HA 0.367 4.682 4.320 -0.008 0.000 0.224 121 A C 0.463 178.062 177.584 0.026 0.000 1.227 121 A CA -0.342 51.707 52.037 0.019 0.000 0.885 121 A CB 0.248 19.257 19.000 0.015 0.000 0.933 121 A HN 0.389 nan 8.150 nan 0.000 0.506 122 N N -0.098 118.625 118.700 0.038 0.000 2.321 122 N HA 0.417 5.152 4.740 -0.008 0.000 0.290 122 N C -1.296 174.227 175.510 0.021 0.000 1.212 122 N CA -0.323 52.748 53.050 0.034 0.000 0.767 122 N CB 1.437 39.993 38.487 0.115 0.000 1.494 122 N HN 0.218 nan 8.380 nan 0.000 0.479 123 Q N 1.174 120.967 119.800 -0.011 0.000 2.695 123 Q HA 0.488 4.823 4.340 -0.008 0.000 0.246 123 Q C -1.636 174.343 176.000 -0.035 0.000 0.961 123 Q CA -0.385 55.417 55.803 -0.001 0.000 0.708 123 Q CB 2.072 30.819 28.738 0.015 0.000 1.282 123 Q HN 0.336 nan 8.270 nan 0.000 0.482 124 V N 3.102 122.996 119.914 -0.033 0.000 3.036 124 V HA 0.544 4.659 4.120 -0.008 0.000 0.288 124 V C -1.960 174.122 176.094 -0.021 0.000 1.407 124 V CA -0.464 61.797 62.300 -0.065 0.000 0.983 124 V CB 2.158 33.847 31.823 -0.223 0.000 1.128 124 V HN 0.620 nan 8.190 nan 0.000 0.439 125 I N 5.567 126.122 120.570 -0.024 0.000 2.436 125 I HA 0.895 5.060 4.170 -0.008 0.000 0.289 125 I C 0.017 176.126 176.117 -0.012 0.000 1.010 125 I CA -0.456 60.846 61.300 0.003 0.000 1.098 125 I CB 1.892 39.900 38.000 0.013 0.000 1.266 125 I HN 0.901 nan 8.210 nan 0.000 0.434 126 A N 5.500 128.335 122.820 0.025 0.000 2.539 126 A HA 0.833 5.148 4.320 -0.008 0.000 0.296 126 A C -1.453 176.174 177.584 0.072 0.000 1.073 126 A CA -0.520 51.532 52.037 0.026 0.000 0.700 126 A CB 2.056 21.058 19.000 0.002 0.000 1.296 126 A HN 0.354 nan 8.150 nan 0.000 0.405 127 V N 2.495 122.487 119.914 0.130 0.000 2.350 127 V HA 0.410 4.525 4.120 -0.008 0.000 0.285 127 V C -0.180 175.924 176.094 0.017 0.000 1.014 127 V CA -0.337 62.021 62.300 0.096 0.000 0.831 127 V CB 0.975 32.971 31.823 0.288 0.000 1.000 127 V HN 1.005 nan 8.190 nan 0.000 0.433 128 E N 4.053 124.155 120.200 -0.162 0.000 2.212 128 E HA 0.700 5.045 4.350 -0.008 0.000 0.270 128 E C -1.585 174.711 176.600 -0.506 0.000 0.956 128 E CA -0.789 55.521 56.400 -0.150 0.000 0.825 128 E CB 1.898 31.561 29.700 -0.061 0.000 1.167 128 E HN 0.379 nan 8.360 nan 0.000 0.400 129 F N 1.405 121.255 119.950 -0.167 0.000 2.434 129 F HA 0.237 4.759 4.527 -0.009 0.000 0.367 129 F C -0.240 175.539 175.800 -0.035 0.000 1.093 129 F CA -0.908 56.902 58.000 -0.317 0.000 1.085 129 F CB 1.235 39.959 39.000 -0.460 0.000 1.322 129 F HN 0.430 nan 8.300 nan 0.000 0.452 130 D N 1.741 122.160 120.400 0.031 0.000 2.249 130 D HA 0.100 4.735 4.640 -0.008 0.000 0.246 130 D C 1.128 177.675 176.300 0.412 0.000 1.114 130 D CA 0.131 54.212 54.000 0.134 0.000 0.854 130 D CB 1.719 42.395 40.800 -0.206 0.000 1.132 130 D HN 0.592 nan 8.370 nan 0.000 0.461 131 T N 1.425 116.247 114.554 0.446 0.000 3.148 131 T HA -0.000 4.345 4.350 -0.008 0.000 0.253 131 T C 1.446 176.434 174.700 0.480 0.000 1.134 131 T CA -0.158 62.204 62.100 0.436 0.000 1.051 131 T CB -0.098 68.968 68.868 0.330 0.000 0.959 131 T HN 0.504 nan 8.240 nan 0.000 0.525 132 F N 0.802 120.909 119.950 0.262 0.000 2.542 132 F HA -0.384 4.138 4.527 -0.009 0.000 0.730 132 F C 0.786 176.707 175.800 0.202 0.000 0.487 132 F CA 2.156 60.286 58.000 0.215 0.000 0.731 132 F CB -1.734 37.402 39.000 0.227 0.000 1.596 132 F HN 0.396 nan 8.300 nan 0.000 0.273 133 Y N -0.552 119.715 120.300 -0.055 0.000 2.849 133 Y HA -0.267 4.278 4.550 -0.009 0.000 0.459 133 Y C 0.679 175.912 175.900 -1.111 0.000 1.175 133 Y CA 1.967 59.959 58.100 -0.180 0.000 2.500 133 Y CB -1.836 36.608 38.460 -0.027 0.000 1.208 133 Y HN 1.293 nan 8.280 nan 0.000 0.638 134 A N 2.158 124.541 122.820 -0.727 0.000 2.618 134 A HA 0.140 4.455 4.320 -0.008 0.000 0.293 134 A C 1.061 178.411 177.584 -0.391 0.000 1.413 134 A CA 0.590 52.292 52.037 -0.557 0.000 1.074 134 A CB -0.705 nan 19.000 nan 0.000 1.087 134 A HN 0.605 nan 8.150 nan 0.000 0.553 135 Q N 1.324 120.945 119.800 -0.299 0.000 2.325 135 Q HA -0.260 4.075 4.340 -0.008 0.000 0.211 135 Q C 1.859 177.736 176.000 -0.205 0.000 0.988 135 Q CA 2.100 57.789 55.803 -0.191 0.000 0.887 135 Q CB -0.297 28.398 28.738 -0.072 0.000 0.915 135 Q HN 0.965 nan 8.270 nan 0.000 0.440 136 D N 0.013 120.290 120.400 -0.205 0.000 2.162 136 D HA -0.064 4.571 4.640 -0.008 0.000 0.203 136 D C 1.911 178.100 176.300 -0.185 0.000 0.967 136 D CA 1.214 55.115 54.000 -0.165 0.000 0.840 136 D CB -0.186 nan 40.800 nan 0.000 0.972 136 D HN 0.392 nan 8.370 nan 0.000 0.482 137 S N -2.532 113.022 115.700 -0.243 0.000 2.520 137 S HA 0.332 4.797 4.470 -0.008 0.000 0.219 137 S C 1.018 175.349 174.600 -0.449 0.000 1.028 137 S CA 0.784 58.838 58.200 -0.243 0.000 0.921 137 S CB -0.276 62.819 63.200 -0.176 0.000 0.844 137 S HN 0.836 nan 8.310 nan 0.000 0.495 138 N N 0.724 119.051 118.700 -0.621 0.000 2.723 138 N HA 0.620 5.355 4.740 -0.008 0.000 0.290 138 N C 0.835 175.741 175.510 -1.006 0.000 1.882 138 N CA 0.175 52.485 53.050 -1.233 0.000 0.851 138 N CB -0.431 nan 38.487 nan 0.000 1.234 138 N HN 0.461 nan 8.380 nan 0.000 0.491 139 T N -0.744 113.391 114.554 -0.697 0.000 2.946 139 T HA 0.080 4.424 4.350 -0.008 0.000 0.271 139 T C 0.836 175.420 174.700 -0.193 0.000 1.104 139 T CA 1.361 63.274 62.100 -0.311 0.000 1.114 139 T CB -0.753 68.038 68.868 -0.127 0.000 0.867 139 T HN 0.842 nan 8.240 nan 0.000 0.513 140 W N -0.003 121.283 121.300 -0.023 0.000 2.283 140 W HA 0.469 5.124 4.660 -0.008 0.000 0.341 140 W C 0.251 176.752 176.519 -0.031 0.000 1.206 140 W CA -0.632 56.689 57.345 -0.040 0.000 1.294 140 W CB -0.231 29.190 29.460 -0.064 0.000 1.154 140 W HN 0.763 nan 8.180 nan 0.000 0.613 141 D N -0.112 120.407 120.400 0.198 0.000 10.806 141 D HA -0.071 4.564 4.640 -0.008 0.000 0.351 141 D C -1.979 174.194 176.300 -0.211 0.000 3.130 141 D CA -0.227 53.782 54.000 0.015 0.000 2.646 141 D CB -2.086 nan 40.800 nan 0.000 1.204 141 D HN 0.806 nan 8.370 nan 0.000 0.941 142 P HA 0.198 nan 4.420 nan 0.000 0.270 142 P C 0.037 176.882 177.300 -0.757 0.000 1.227 142 P CA 0.194 62.880 63.100 -0.690 0.000 0.788 142 P CB -0.055 30.973 31.700 -1.119 0.000 0.926 143 N N 0.972 119.276 118.700 -0.661 0.000 3.331 143 N HA 0.228 4.963 4.740 -0.008 0.000 0.303 143 N C -0.750 174.035 175.510 -1.210 0.000 1.326 143 N CA -0.720 51.943 53.050 -0.646 0.000 1.207 143 N CB -0.625 37.796 38.487 -0.110 0.000 1.477 143 N HN 0.393 nan 8.380 nan 0.000 0.541 144 Y N -4.367 115.164 120.300 -1.282 0.000 2.638 144 Y HA 0.480 5.025 4.550 -0.009 0.000 0.334 144 Y C -3.189 172.564 175.900 -0.246 0.000 1.182 144 Y CA -2.896 54.676 58.100 -0.879 0.000 1.102 144 Y CB 0.013 38.259 38.460 -0.357 0.000 1.343 144 Y HN -0.071 nan 8.280 nan 0.000 0.463 145 P HA 0.109 nan 4.420 nan 0.000 0.265 145 P C -0.770 176.947 177.300 0.695 0.000 1.187 145 P CA 1.131 64.541 63.100 0.516 0.000 0.766 145 P CB 0.645 32.545 31.700 0.333 0.000 0.820 146 H N 0.625 119.985 119.070 0.483 0.000 2.967 146 H HA 0.490 5.041 4.556 -0.008 0.000 0.318 146 H C -1.311 174.131 175.328 0.190 0.000 1.375 146 H CA -1.055 55.229 56.048 0.394 0.000 1.132 146 H CB 0.346 30.266 29.762 0.262 0.000 1.848 146 H HN 0.211 nan 8.280 nan 0.000 0.524 147 I N 0.887 121.456 120.570 -0.003 0.000 2.377 147 I HA 0.577 4.742 4.170 -0.008 0.000 0.293 147 I C 0.504 176.521 176.117 -0.167 0.000 0.987 147 I CA -0.450 60.599 61.300 -0.419 0.000 1.185 147 I CB 1.890 39.567 38.000 -0.538 0.000 1.341 147 I HN 0.773 nan 8.210 nan 0.000 0.455 148 G N 6.194 114.853 108.800 -0.235 0.000 2.563 148 G HA2 0.739 4.694 3.960 -0.008 0.000 0.302 148 G HA3 0.739 4.694 3.960 -0.008 0.000 0.302 148 G C -1.128 173.719 174.900 -0.089 0.000 1.301 148 G CA -0.536 44.535 45.100 -0.049 0.000 0.965 148 G HN 0.449 nan 8.290 nan 0.000 0.480 149 I N 1.614 122.152 120.570 -0.053 0.000 2.330 149 I HA 0.250 4.415 4.170 -0.008 0.000 0.289 149 I C -1.009 175.053 176.117 -0.093 0.000 1.001 149 I CA -0.736 60.533 61.300 -0.052 0.000 1.193 149 I CB 1.770 39.745 38.000 -0.042 0.000 1.345 149 I HN 0.223 nan 8.210 nan 0.000 0.461 150 D N 6.546 126.922 120.400 -0.040 0.000 2.256 150 D HA 0.389 5.024 4.640 -0.008 0.000 0.240 150 D C -0.538 175.762 176.300 -0.001 0.000 1.062 150 D CA -0.168 53.817 54.000 -0.025 0.000 0.832 150 D CB 2.629 43.471 40.800 0.069 0.000 1.135 150 D HN 0.042 nan 8.370 nan 0.000 0.484 151 V N 3.934 123.827 119.914 -0.034 0.000 2.340 151 V HA 0.204 4.319 4.120 -0.008 0.000 0.277 151 V C 0.191 176.305 176.094 0.034 0.000 1.017 151 V CA -0.854 61.447 62.300 -0.000 0.000 0.820 151 V CB 0.582 32.386 31.823 -0.031 0.000 1.028 151 V HN 0.556 nan 8.190 nan 0.000 0.436 152 N N 1.519 120.283 118.700 0.107 0.000 2.753 152 N HA -0.180 4.555 4.740 -0.008 0.000 0.251 152 N C 0.078 175.692 175.510 0.173 0.000 1.097 152 N CA 1.614 54.756 53.050 0.153 0.000 0.786 152 N CB -0.680 37.847 38.487 0.068 0.000 1.137 152 N HN 0.783 nan 8.380 nan 0.000 0.566 153 S N -0.838 114.903 115.700 0.069 0.000 2.535 153 S HA 0.482 4.947 4.470 -0.008 0.000 0.272 153 S C 0.381 174.485 174.600 -0.827 0.000 1.149 153 S CA -0.702 57.263 58.200 -0.393 0.000 0.888 153 S CB 1.165 64.210 63.200 -0.259 0.000 1.110 153 S HN 0.054 nan 8.310 nan 0.000 0.463 154 I N 3.023 122.704 120.570 -1.482 0.000 3.001 154 I HA 0.181 4.346 4.170 -0.008 0.000 0.268 154 I C 1.248 176.919 176.117 -0.745 0.000 1.267 154 I CA 0.708 61.221 61.300 -1.312 0.000 1.472 154 I CB -0.153 36.889 38.000 -1.597 0.000 1.089 154 I HN 0.435 nan 8.210 nan 0.000 0.468 155 R N 0.859 121.039 120.500 -0.534 0.000 2.296 155 R HA 0.365 4.700 4.340 -0.008 0.000 0.327 155 R C 0.114 176.322 176.300 -0.154 0.000 1.137 155 R CA -0.091 55.866 56.100 -0.238 0.000 1.020 155 R CB -1.085 29.119 30.300 -0.160 0.000 1.110 155 R HN 0.470 nan 8.270 nan 0.000 0.499 156 S N 2.547 118.199 115.700 -0.079 0.000 2.593 156 S HA -0.081 4.384 4.470 -0.008 0.000 0.300 156 S C 1.864 176.402 174.600 -0.103 0.000 1.267 156 S CA 0.214 58.372 58.200 -0.069 0.000 1.065 156 S CB 1.072 64.286 63.200 0.024 0.000 0.807 156 S HN 0.794 nan 8.310 nan 0.000 0.499 157 V N -0.354 119.439 119.914 -0.202 0.000 2.871 157 V HA 0.267 4.382 4.120 -0.008 0.000 0.256 157 V C 0.494 176.477 176.094 -0.185 0.000 1.082 157 V CA 1.084 63.222 62.300 -0.269 0.000 1.105 157 V CB -0.591 30.850 31.823 -0.636 0.000 0.713 157 V HN 0.608 nan 8.190 nan 0.000 0.473 158 K N 0.758 121.075 120.400 -0.138 0.000 2.543 158 K HA 0.630 4.945 4.320 -0.008 0.000 0.255 158 K C -0.611 176.013 176.600 0.039 0.000 0.934 158 K CA 0.399 56.685 56.287 -0.001 0.000 0.810 158 K CB 2.174 34.714 32.500 0.067 0.000 1.315 158 K HN 0.537 nan 8.250 nan 0.000 0.433 159 T N -1.048 113.560 114.554 0.090 0.000 2.841 159 T HA 0.789 5.134 4.350 -0.008 0.000 0.296 159 T C -1.402 173.407 174.700 0.181 0.000 1.166 159 T CA -0.853 61.336 62.100 0.148 0.000 1.007 159 T CB 1.584 70.558 68.868 0.177 0.000 1.253 159 T HN 0.410 nan 8.240 nan 0.000 0.511 160 V N 0.575 120.632 119.914 0.239 0.000 2.851 160 V HA 0.603 4.718 4.120 -0.008 0.000 0.307 160 V C -0.544 175.774 176.094 0.373 0.000 1.129 160 V CA -1.060 61.397 62.300 0.261 0.000 0.932 160 V CB 1.966 33.923 31.823 0.223 0.000 1.024 160 V HN 1.219 nan 8.190 nan 0.000 0.426 161 K N 4.316 124.919 120.400 0.338 0.000 2.436 161 K HA 0.154 4.469 4.320 -0.008 0.000 0.275 161 K C -1.261 175.622 176.600 0.471 0.000 0.999 161 K CA 0.056 56.547 56.287 0.339 0.000 0.980 161 K CB 0.519 33.011 32.500 -0.014 0.000 0.919 161 K HN 0.669 nan 8.250 nan 0.000 0.484 162 W N 3.419 124.843 121.300 0.206 0.000 3.031 162 W HA 0.346 5.001 4.660 -0.008 0.000 0.337 162 W C -1.622 174.959 176.519 0.104 0.000 1.187 162 W CA -0.755 56.588 57.345 -0.003 0.000 1.166 162 W CB 1.434 30.821 29.460 -0.122 0.000 1.437 162 W HN 0.516 nan 8.180 nan 0.000 0.551 163 D N 3.750 123.784 120.400 -0.611 0.000 2.308 163 D HA 0.227 4.862 4.640 -0.008 0.000 0.242 163 D C -0.684 175.009 176.300 -1.011 0.000 1.059 163 D CA -0.682 53.017 54.000 -0.502 0.000 0.830 163 D CB 1.996 42.763 40.800 -0.054 0.000 1.161 163 D HN 0.310 nan 8.370 nan 0.000 0.494 164 R N 2.273 122.316 120.500 -0.762 0.000 2.308 164 R HA 0.339 4.674 4.340 -0.008 0.000 0.305 164 R C -0.459 175.637 176.300 -0.339 0.000 1.053 164 R CA -0.412 55.300 56.100 -0.646 0.000 0.957 164 R CB 0.716 30.790 30.300 -0.376 0.000 1.022 164 R HN 0.336 nan 8.270 nan 0.000 0.461 165 R N 3.325 123.679 120.500 -0.244 0.000 2.412 165 R HA 0.104 4.439 4.340 -0.008 0.000 0.304 165 R C -1.063 175.163 176.300 -0.124 0.000 1.066 165 R CA -0.746 55.203 56.100 -0.251 0.000 0.923 165 R CB 1.307 31.302 30.300 -0.508 0.000 1.156 165 R HN 0.677 nan 8.270 nan 0.000 0.513 166 D N 1.537 121.872 120.400 -0.108 0.000 2.531 166 D HA -0.066 4.569 4.640 -0.008 0.000 0.239 166 D C 1.120 177.395 176.300 -0.043 0.000 1.144 166 D CA 2.106 56.067 54.000 -0.065 0.000 0.869 166 D CB 0.775 41.529 40.800 -0.078 0.000 1.160 166 D HN 0.835 nan 8.370 nan 0.000 0.484 167 G N 3.477 112.272 108.800 -0.008 0.000 2.189 167 G HA2 -0.305 3.650 3.960 -0.008 0.000 0.267 167 G HA3 -0.305 3.650 3.960 -0.008 0.000 0.267 167 G C 0.311 175.219 174.900 0.013 0.000 0.975 167 G CA 0.451 45.555 45.100 0.006 0.000 0.644 167 G HN 0.625 nan 8.290 nan 0.000 0.537 168 Q N 0.538 120.346 119.800 0.014 0.000 2.271 168 Q HA 0.556 4.891 4.340 -0.008 0.000 0.258 168 Q C -0.193 175.876 176.000 0.114 0.000 0.936 168 Q CA -0.352 55.475 55.803 0.041 0.000 0.909 168 Q CB 1.529 30.240 28.738 -0.044 0.000 1.253 168 Q HN 0.233 nan 8.270 nan 0.000 0.440 169 S N 2.081 117.833 115.700 0.087 0.000 2.531 169 S HA 0.217 4.681 4.470 -0.008 0.000 0.279 169 S C -0.533 174.053 174.600 -0.023 0.000 1.305 169 S CA -0.462 57.742 58.200 0.007 0.000 1.058 169 S CB 0.300 63.508 63.200 0.013 0.000 0.899 169 S HN 0.355 nan 8.310 nan 0.000 0.493 170 L N 4.499 125.514 121.223 -0.346 0.000 2.296 170 L HA 0.465 4.799 4.340 -0.008 0.000 0.286 170 L C -0.248 176.357 176.870 -0.441 0.000 1.023 170 L CA -0.257 54.257 54.840 -0.543 0.000 0.812 170 L CB 1.100 42.611 42.059 -0.913 0.000 1.223 170 L HN 0.529 nan 8.230 nan 0.000 0.421 171 N N 4.578 123.112 118.700 -0.275 0.000 2.422 171 N HA 0.394 5.129 4.740 -0.008 0.000 0.266 171 N C -1.515 173.841 175.510 -0.258 0.000 1.007 171 N CA -0.204 52.722 53.050 -0.207 0.000 0.941 171 N CB 1.460 39.887 38.487 -0.100 0.000 1.115 171 N HN 0.436 nan 8.380 nan 0.000 0.492 172 V N 3.626 123.288 119.914 -0.420 0.000 2.555 172 V HA 0.492 4.607 4.120 -0.008 0.000 0.302 172 V C -0.376 175.452 176.094 -0.443 0.000 1.038 172 V CA -0.949 61.059 62.300 -0.486 0.000 0.887 172 V CB 1.707 33.029 31.823 -0.835 0.000 0.991 172 V HN 0.523 nan 8.190 nan 0.000 0.434 173 L N 5.560 126.664 121.223 -0.198 0.000 2.343 173 L HA 0.742 5.077 4.340 -0.008 0.000 0.278 173 L C -0.801 176.067 176.870 -0.003 0.000 0.996 173 L CA -0.082 54.703 54.840 -0.090 0.000 0.831 173 L CB 1.765 43.799 42.059 -0.042 0.000 1.232 173 L HN 0.454 nan 8.230 nan 0.000 0.413 174 V N 3.889 123.839 119.914 0.059 0.000 2.409 174 V HA 0.720 4.835 4.120 -0.008 0.000 0.291 174 V C 0.002 176.201 176.094 0.175 0.000 1.020 174 V CA -0.196 62.206 62.300 0.171 0.000 0.848 174 V CB 1.774 33.768 31.823 0.285 0.000 0.990 174 V HN 0.881 nan 8.190 nan 0.000 0.430 175 T N 1.898 116.511 114.554 0.098 0.000 2.893 175 T HA 0.775 5.120 4.350 -0.008 0.000 0.291 175 T C -1.183 173.432 174.700 -0.140 0.000 1.028 175 T CA -0.604 61.473 62.100 -0.038 0.000 0.995 175 T CB 2.034 70.862 68.868 -0.067 0.000 1.051 175 T HN 0.358 nan 8.240 nan 0.000 0.470 176 F N 2.963 122.527 119.950 -0.644 0.000 2.518 176 F HA 0.597 5.119 4.527 -0.009 0.000 0.323 176 F C -0.777 174.767 175.800 -0.427 0.000 1.129 176 F CA -1.215 56.397 58.000 -0.647 0.000 0.920 176 F CB 1.776 40.053 39.000 -1.205 0.000 1.160 176 F HN 0.713 nan 8.300 nan 0.000 0.440 177 N N 8.164 126.242 118.700 -1.037 0.000 2.511 177 N HA 0.327 5.062 4.740 -0.008 0.000 0.249 177 N C -2.117 172.775 175.510 -1.031 0.000 0.971 177 N CA -2.333 50.259 53.050 -0.764 0.000 0.938 177 N CB 2.177 40.401 38.487 -0.440 0.000 1.131 177 N HN 0.352 nan 8.380 nan 0.000 0.505 178 P HA -0.100 nan 4.420 nan 0.000 0.225 178 P C 1.131 178.277 177.300 -0.257 0.000 1.148 178 P CA 0.722 63.567 63.100 -0.424 0.000 0.779 178 P CB 0.587 32.222 31.700 -0.109 0.000 0.780 179 S N -0.002 115.550 115.700 -0.246 0.000 2.387 179 S HA -0.067 4.398 4.470 -0.008 0.000 0.226 179 S C 1.826 176.333 174.600 -0.155 0.000 1.026 179 S CA 2.035 60.142 58.200 -0.155 0.000 0.972 179 S CB -0.859 62.263 63.200 -0.130 0.000 0.814 179 S HN 0.361 nan 8.310 nan 0.000 0.477 180 T N -2.211 112.215 114.554 -0.212 0.000 3.001 180 T HA 0.383 4.728 4.350 -0.008 0.000 0.251 180 T C 0.651 175.241 174.700 -0.184 0.000 1.040 180 T CA -0.132 61.865 62.100 -0.171 0.000 0.985 180 T CB -0.173 68.600 68.868 -0.158 0.000 1.011 180 T HN 0.453 nan 8.240 nan 0.000 0.509 181 R N 0.862 121.187 120.500 -0.291 0.000 3.878 181 R HA -0.104 4.231 4.340 -0.008 0.000 0.330 181 R C -0.970 175.278 176.300 -0.086 0.000 1.186 181 R CA 0.494 56.478 56.100 -0.193 0.000 0.885 181 R CB -2.103 28.195 30.300 -0.003 0.000 1.377 181 R HN 0.452 nan 8.270 nan 0.000 0.523 182 N N 1.148 119.710 118.700 -0.230 0.000 2.434 182 N HA 0.187 4.922 4.740 -0.008 0.000 0.272 182 N C -0.596 174.925 175.510 0.018 0.000 1.040 182 N CA -0.326 52.679 53.050 -0.075 0.000 0.956 182 N CB 1.318 39.747 38.487 -0.096 0.000 1.108 182 N HN 0.010 nan 8.380 nan 0.000 0.481 183 L N 3.425 124.779 121.223 0.218 0.000 2.262 183 L HA 0.380 4.715 4.340 -0.008 0.000 0.288 183 L C -0.670 176.307 176.870 0.178 0.000 1.035 183 L CA -0.314 54.702 54.840 0.292 0.000 0.820 183 L CB 0.390 42.669 42.059 0.367 0.000 1.204 183 L HN 0.349 nan 8.230 nan 0.000 0.424 184 D N 4.242 124.709 120.400 0.112 0.000 2.185 184 D HA 0.517 5.152 4.640 -0.008 0.000 0.247 184 D C -0.881 175.485 176.300 0.109 0.000 1.027 184 D CA -0.134 53.919 54.000 0.088 0.000 0.861 184 D CB 2.654 43.474 40.800 0.033 0.000 1.202 184 D HN 0.260 nan 8.370 nan 0.000 0.453 185 V N 1.770 121.747 119.914 0.106 0.000 2.531 185 V HA 0.390 4.505 4.120 -0.008 0.000 0.301 185 V C -0.228 175.921 176.094 0.092 0.000 1.034 185 V CA -0.779 61.588 62.300 0.111 0.000 0.865 185 V CB 2.190 34.081 31.823 0.113 0.000 0.995 185 V HN 0.285 nan 8.190 nan 0.000 0.424 186 V N 3.640 123.600 119.914 0.077 0.000 2.482 186 V HA 0.860 4.975 4.120 -0.008 0.000 0.295 186 V C 0.048 176.181 176.094 0.065 0.000 1.026 186 V CA -0.429 61.915 62.300 0.073 0.000 0.856 186 V CB 1.740 33.586 31.823 0.038 0.000 1.001 186 V HN 1.020 nan 8.190 nan 0.000 0.424 187 A N 3.569 126.466 122.820 0.130 0.000 2.355 187 A HA 0.997 5.312 4.320 -0.008 0.000 0.317 187 A C -0.088 177.587 177.584 0.151 0.000 1.094 187 A CA -0.411 51.687 52.037 0.102 0.000 0.764 187 A CB 1.799 20.892 19.000 0.155 0.000 1.230 187 A HN 0.998 nan 8.150 nan 0.000 0.448 188 T N -0.778 113.783 114.554 0.011 0.000 2.933 188 T HA 0.675 5.020 4.350 -0.008 0.000 0.305 188 T C -0.854 173.816 174.700 -0.050 0.000 1.092 188 T CA -0.445 61.675 62.100 0.034 0.000 1.008 188 T CB 0.701 69.588 68.868 0.031 0.000 1.102 188 T HN 0.433 nan 8.240 nan 0.000 0.469 189 Y N 0.998 121.390 120.300 0.153 0.000 2.374 189 Y HA 0.386 4.931 4.550 -0.008 0.000 0.322 189 Y C 2.380 178.308 175.900 0.047 0.000 1.275 189 Y CA -0.200 57.957 58.100 0.095 0.000 1.307 189 Y CB 1.530 40.062 38.460 0.119 0.000 1.282 189 Y HN 0.928 nan 8.280 nan 0.000 0.509 190 S N -0.808 115.024 115.700 0.220 0.000 2.419 190 S HA -0.238 4.227 4.470 -0.008 0.000 0.235 190 S C 1.042 175.695 174.600 0.088 0.000 1.019 190 S CA 1.672 59.940 58.200 0.113 0.000 0.982 190 S CB -0.535 62.714 63.200 0.082 0.000 0.789 190 S HN 0.838 nan 8.310 nan 0.000 0.490 191 D N 0.414 120.874 120.400 0.100 0.000 2.363 191 D HA 0.270 4.905 4.640 -0.008 0.000 0.226 191 D C 1.398 177.732 176.300 0.056 0.000 1.020 191 D CA 0.628 54.663 54.000 0.059 0.000 0.892 191 D CB -0.694 40.128 40.800 0.037 0.000 0.900 191 D HN 0.631 nan 8.370 nan 0.000 0.531 192 G N -0.810 108.036 108.800 0.076 0.000 2.176 192 G HA2 -0.252 3.703 3.960 -0.008 0.000 0.232 192 G HA3 -0.252 3.703 3.960 -0.008 0.000 0.232 192 G C 0.366 175.289 174.900 0.039 0.000 0.986 192 G CA 0.119 45.247 45.100 0.047 0.000 0.643 192 G HN 0.425 nan 8.290 nan 0.000 0.522 193 T N 1.551 116.154 114.554 0.082 0.000 2.853 193 T HA 0.439 4.784 4.350 -0.008 0.000 0.298 193 T C 0.457 175.130 174.700 -0.046 0.000 0.978 193 T CA 0.430 62.543 62.100 0.021 0.000 1.152 193 T CB 1.223 70.179 68.868 0.146 0.000 0.914 193 T HN 0.530 nan 8.240 nan 0.000 0.539 194 R N 2.250 122.615 120.500 -0.225 0.000 2.740 194 R HA 0.521 4.856 4.340 -0.008 0.000 0.282 194 R C -1.652 174.418 176.300 -0.382 0.000 0.969 194 R CA -0.745 55.251 56.100 -0.173 0.000 0.918 194 R CB 1.133 31.394 30.300 -0.065 0.000 1.175 194 R HN 0.604 nan 8.270 nan 0.000 0.464 195 Y N 1.030 121.397 120.300 0.113 0.000 2.406 195 Y HA 0.365 4.910 4.550 -0.009 0.000 0.340 195 Y C -0.547 175.405 175.900 0.087 0.000 0.975 195 Y CA -0.817 57.364 58.100 0.134 0.000 1.056 195 Y CB 2.403 40.989 38.460 0.210 0.000 1.210 195 Y HN 0.451 nan 8.280 nan 0.000 0.448 196 E N 2.020 122.345 120.200 0.208 0.000 2.293 196 E HA 0.736 5.081 4.350 -0.008 0.000 0.270 196 E C -1.641 175.036 176.600 0.129 0.000 0.879 196 E CA -1.119 55.363 56.400 0.138 0.000 0.756 196 E CB 3.466 33.219 29.700 0.088 0.000 1.208 196 E HN 0.338 nan 8.360 nan 0.000 0.428 197 V N 1.638 121.617 119.914 0.109 0.000 2.891 197 V HA 0.650 4.765 4.120 -0.008 0.000 0.304 197 V C -1.621 174.540 176.094 0.111 0.000 1.171 197 V CA -0.258 62.106 62.300 0.107 0.000 0.943 197 V CB 2.158 34.037 31.823 0.094 0.000 1.037 197 V HN 0.864 nan 8.190 nan 0.000 0.427 198 S N 5.297 121.073 115.700 0.128 0.000 2.579 198 S HA 0.874 5.339 4.470 -0.008 0.000 0.272 198 S C -1.432 173.304 174.600 0.227 0.000 1.141 198 S CA -0.687 57.602 58.200 0.148 0.000 0.843 198 S CB 2.079 65.335 63.200 0.093 0.000 1.122 198 S HN 1.527 nan 8.310 nan 0.000 0.468 199 Y N 0.167 120.509 120.300 0.069 0.000 2.521 199 Y HA 0.485 5.030 4.550 -0.009 0.000 0.332 199 Y C -1.073 174.876 175.900 0.082 0.000 1.121 199 Y CA -0.476 57.665 58.100 0.067 0.000 1.037 199 Y CB 1.589 40.091 38.460 0.070 0.000 1.330 199 Y HN 0.983 nan 8.280 nan 0.000 0.452 200 E N 4.690 124.561 120.200 -0.548 0.000 2.229 200 E HA 0.542 4.887 4.350 -0.008 0.000 0.283 200 E C -1.865 174.533 176.600 -0.338 0.000 1.030 200 E CA -0.441 55.759 56.400 -0.333 0.000 0.836 200 E CB 1.362 30.879 29.700 -0.305 0.000 1.068 200 E HN 0.525 nan 8.360 nan 0.000 0.401 201 V N 4.217 124.158 119.914 0.046 0.000 2.891 201 V HA 0.175 4.290 4.120 -0.008 0.000 0.304 201 V C -1.708 174.474 176.094 0.147 0.000 1.171 201 V CA -0.828 61.551 62.300 0.132 0.000 0.943 201 V CB 2.252 34.242 31.823 0.278 0.000 1.037 201 V HN 0.825 nan 8.190 nan 0.000 0.427 202 D N 4.356 124.789 120.400 0.055 0.000 2.441 202 D HA 0.282 4.917 4.640 -0.008 0.000 0.221 202 D C 1.217 177.460 176.300 -0.095 0.000 1.156 202 D CA 0.308 54.311 54.000 0.005 0.000 0.896 202 D CB 1.549 42.319 40.800 -0.048 0.000 1.028 202 D HN 0.581 nan 8.370 nan 0.000 0.509 203 V N 2.700 122.519 119.914 -0.157 0.000 2.568 203 V HA -0.263 3.852 4.120 -0.008 0.000 0.253 203 V C 2.072 177.956 176.094 -0.350 0.000 1.072 203 V CA 1.257 63.411 62.300 -0.243 0.000 1.084 203 V CB -0.692 30.933 31.823 -0.330 0.000 0.676 203 V HN 0.441 nan 8.190 nan 0.000 0.469 204 R N 1.946 122.072 120.500 -0.623 0.000 2.105 204 R HA -0.106 4.229 4.340 -0.008 0.000 0.239 204 R C 2.537 178.450 176.300 -0.646 0.000 1.135 204 R CA 1.850 57.189 56.100 -1.267 0.000 0.967 204 R CB -0.626 28.899 30.300 -1.291 0.000 0.861 204 R HN 0.810 nan 8.270 nan 0.000 0.442 205 S N -0.676 114.830 115.700 -0.324 0.000 2.593 205 S HA 0.062 4.527 4.470 -0.008 0.000 0.217 205 S C 1.656 176.228 174.600 -0.048 0.000 0.966 205 S CA 0.120 58.236 58.200 -0.139 0.000 0.914 205 S CB 0.518 63.662 63.200 -0.094 0.000 0.776 205 S HN 0.028 nan 8.310 nan 0.000 0.523 206 V N 0.376 120.261 119.914 -0.048 0.000 3.048 206 V HA 0.436 4.551 4.120 -0.008 0.000 0.241 206 V C 0.470 176.599 176.094 0.057 0.000 1.129 206 V CA 0.443 62.748 62.300 0.009 0.000 1.128 206 V CB -0.068 31.754 31.823 -0.001 0.000 0.849 206 V HN 0.388 nan 8.190 nan 0.000 0.475 207 L N 1.310 122.595 121.223 0.102 0.000 2.333 207 L HA 0.523 4.858 4.340 -0.008 0.000 0.263 207 L C -2.484 174.635 176.870 0.415 0.000 1.014 207 L CA -1.946 53.008 54.840 0.190 0.000 0.820 207 L CB 2.381 44.527 42.059 0.145 0.000 1.352 207 L HN -0.009 nan 8.230 nan 0.000 0.421 208 P HA 0.078 nan 4.420 nan 0.000 0.274 208 P C -0.211 177.162 177.300 0.121 0.000 1.260 208 P CA -0.203 63.047 63.100 0.250 0.000 0.793 208 P CB 0.859 32.636 31.700 0.128 0.000 1.048 209 E N -0.602 119.367 120.200 -0.384 0.000 2.110 209 E HA -0.130 4.215 4.350 -0.008 0.000 0.193 209 E C -0.051 176.336 176.600 -0.355 0.000 0.988 209 E CA 1.397 57.291 56.400 -0.843 0.000 0.804 209 E CB -0.099 29.114 29.700 -0.812 0.000 0.745 209 E HN 0.467 nan 8.360 nan 0.000 0.458 210 W N 0.736 121.974 121.300 -0.103 0.000 2.529 210 W HA 0.389 5.046 4.660 -0.004 0.000 0.321 210 W C -0.245 176.259 176.519 -0.025 0.000 1.047 210 W CA -0.752 56.566 57.345 -0.045 0.000 1.216 210 W CB 1.301 30.689 29.460 -0.121 0.000 1.357 210 W HN -0.241 nan 8.180 nan 0.000 0.489 211 V N 0.171 120.208 119.914 0.204 0.000 3.165 211 V HA 0.704 4.819 4.120 -0.008 0.000 0.309 211 V C -0.734 175.385 176.094 0.042 0.000 1.267 211 V CA -1.838 60.512 62.300 0.084 0.000 1.067 211 V CB 2.197 34.030 31.823 0.018 0.000 1.082 211 V HN 0.559 nan 8.190 nan 0.000 0.451 212 R N 0.061 120.524 120.500 -0.061 0.000 2.803 212 R HA 0.865 5.200 4.340 -0.008 0.000 0.276 212 R C -1.183 174.943 176.300 -0.291 0.000 0.978 212 R CA -0.572 55.461 56.100 -0.111 0.000 0.939 212 R CB 2.325 32.561 30.300 -0.106 0.000 1.179 212 R HN 1.011 nan 8.270 nan 0.000 0.472 213 V N -1.382 118.353 119.914 -0.298 0.000 2.864 213 V HA 1.027 5.142 4.120 -0.008 0.000 0.314 213 V C 0.036 175.859 176.094 -0.452 0.000 1.073 213 V CA -0.340 61.656 62.300 -0.507 0.000 0.956 213 V CB 1.712 33.305 31.823 -0.382 0.000 1.023 213 V HN 0.963 nan 8.190 nan 0.000 0.435 214 G N 1.303 109.527 108.800 -0.961 0.000 2.364 214 G HA2 0.611 4.566 3.960 -0.008 0.000 0.286 214 G HA3 0.611 4.566 3.960 -0.008 0.000 0.286 214 G C -2.087 172.148 174.900 -1.108 0.000 1.241 214 G CA -0.622 43.986 45.100 -0.820 0.000 0.887 214 G HN 0.759 nan 8.290 nan 0.000 0.484 215 F N -0.113 119.624 119.950 -0.355 0.000 2.588 215 F HA 0.847 5.368 4.527 -0.010 0.000 0.314 215 F C 0.387 176.236 175.800 0.081 0.000 1.069 215 F CA -0.784 57.138 58.000 -0.130 0.000 0.931 215 F CB 2.635 41.402 39.000 -0.390 0.000 1.260 215 F HN 0.538 nan 8.300 nan 0.000 0.465 216 S N 0.933 116.720 115.700 0.145 0.000 2.549 216 S HA 0.949 5.414 4.470 -0.008 0.000 0.280 216 S C -1.427 173.092 174.600 -0.135 0.000 1.109 216 S CA -0.271 57.882 58.200 -0.078 0.000 0.905 216 S CB 1.556 64.524 63.200 -0.387 0.000 1.081 216 S HN 1.093 nan 8.310 nan 0.000 0.477 217 A N 1.649 124.352 122.820 -0.194 0.000 2.606 217 A HA 0.994 5.309 4.320 -0.008 0.000 0.293 217 A C -0.967 176.418 177.584 -0.331 0.000 1.082 217 A CA -0.190 51.636 52.037 -0.352 0.000 0.685 217 A CB 1.240 19.942 19.000 -0.498 0.000 1.284 217 A HN 1.750 nan 8.150 nan 0.000 0.408 218 A N 0.019 122.605 122.820 -0.390 0.000 2.612 218 A HA 0.882 5.196 4.320 -0.008 0.000 0.293 218 A C -0.750 176.812 177.584 -0.038 0.000 1.075 218 A CA -0.261 51.678 52.037 -0.164 0.000 0.680 218 A CB 1.351 20.309 19.000 -0.070 0.000 1.279 218 A HN 1.535 nan 8.150 nan 0.000 0.411 219 S N -0.367 115.378 115.700 0.075 0.000 2.619 219 S HA 0.657 5.122 4.470 -0.008 0.000 0.280 219 S C 0.559 175.240 174.600 0.135 0.000 1.150 219 S CA -0.027 58.282 58.200 0.181 0.000 0.978 219 S CB 1.696 65.065 63.200 0.282 0.000 1.041 219 S HN 1.438 nan 8.310 nan 0.000 0.485 220 G N 1.817 110.697 108.800 0.133 0.000 3.348 220 G HA2 0.435 4.390 3.960 -0.008 0.000 0.180 220 G HA3 0.435 4.390 3.960 -0.008 0.000 0.180 220 G C 1.067 176.041 174.900 0.122 0.000 1.915 220 G CA 0.468 45.626 45.100 0.097 0.000 0.937 220 G HN 0.717 nan 8.290 nan 0.000 0.564 221 E N -0.577 119.681 120.200 0.098 0.000 2.072 221 E HA 0.052 4.397 4.350 -0.008 0.000 0.190 221 E C 1.500 178.236 176.600 0.227 0.000 0.982 221 E CA 0.852 57.324 56.400 0.120 0.000 0.803 221 E CB -0.505 29.226 29.700 0.051 0.000 0.755 221 E HN 0.427 nan 8.360 nan 0.000 0.453 222 Q N -0.004 119.894 119.800 0.164 0.000 2.293 222 Q HA 0.505 4.840 4.340 -0.008 0.000 0.251 222 Q C -0.656 175.488 176.000 0.241 0.000 0.930 222 Q CA -0.410 55.490 55.803 0.162 0.000 0.893 222 Q CB 0.972 29.792 28.738 0.138 0.000 1.215 222 Q HN 0.673 nan 8.270 nan 0.000 0.425 223 Y N -1.676 118.715 120.300 0.150 0.000 2.638 223 Y HA 0.685 5.230 4.550 -0.009 0.000 0.339 223 Y C -0.534 175.418 175.900 0.087 0.000 1.084 223 Y CA -1.265 56.913 58.100 0.129 0.000 1.068 223 Y CB 1.439 39.957 38.460 0.096 0.000 1.294 223 Y HN 0.614 nan 8.280 nan 0.000 0.480 224 Q N -0.892 119.033 119.800 0.208 0.000 2.791 224 Q HA 0.432 4.767 4.340 -0.008 0.000 0.280 224 Q C -1.666 174.315 176.000 -0.032 0.000 0.928 224 Q CA -0.942 54.872 55.803 0.019 0.000 0.819 224 Q CB 1.500 30.163 28.738 -0.125 0.000 1.552 224 Q HN 0.917 nan 8.270 nan 0.000 0.410 225 T N -0.873 113.650 114.554 -0.053 0.000 2.910 225 T HA 0.481 4.826 4.350 -0.008 0.000 0.293 225 T C -0.609 173.976 174.700 -0.193 0.000 1.015 225 T CA -0.231 61.863 62.100 -0.011 0.000 1.094 225 T CB 0.377 69.267 68.868 0.038 0.000 0.968 225 T HN 0.612 nan 8.240 nan 0.000 0.521 226 H N 0.501 119.618 119.070 0.079 0.000 2.791 226 H HA 0.400 4.951 4.556 -0.008 0.000 0.272 226 H C -0.391 174.956 175.328 0.031 0.000 1.188 226 H CA -0.545 55.541 56.048 0.064 0.000 1.436 226 H CB 0.594 30.361 29.762 0.009 0.000 1.467 226 H HN 0.659 nan 8.280 nan 0.000 0.500 227 T N 3.515 118.156 114.554 0.144 0.000 2.733 227 T HA 0.191 4.535 4.350 -0.008 0.000 0.294 227 T C -0.024 174.735 174.700 0.097 0.000 0.956 227 T CA -0.643 61.514 62.100 0.095 0.000 0.987 227 T CB 0.677 69.604 68.868 0.099 0.000 0.920 227 T HN 0.210 nan 8.240 nan 0.000 0.470 228 L N 4.014 125.213 121.223 -0.042 0.000 2.261 228 L HA 0.372 4.707 4.340 -0.008 0.000 0.289 228 L C 0.946 177.871 176.870 0.090 0.000 1.059 228 L CA 0.248 55.023 54.840 -0.109 0.000 0.816 228 L CB 0.398 42.147 42.059 -0.517 0.000 1.191 228 L HN 0.630 nan 8.230 nan 0.000 0.431 229 E N 1.911 122.247 120.200 0.227 0.000 2.216 229 E HA 0.118 4.463 4.350 -0.008 0.000 0.192 229 E C -0.103 176.734 176.600 0.394 0.000 0.973 229 E CA 0.655 57.235 56.400 0.300 0.000 0.851 229 E CB 0.312 30.129 29.700 0.196 0.000 0.804 229 E HN 0.734 nan 8.360 nan 0.000 0.477 230 S N -0.869 115.082 115.700 0.419 0.000 2.588 230 S HA 0.536 5.001 4.470 -0.008 0.000 0.269 230 S C -2.098 172.837 174.600 0.559 0.000 1.157 230 S CA -1.082 57.331 58.200 0.356 0.000 0.824 230 S CB 1.712 65.046 63.200 0.222 0.000 1.126 230 S HN 0.217 nan 8.310 nan 0.000 0.464 231 W N 1.892 123.374 121.300 0.304 0.000 4.020 231 W HA 0.627 5.283 4.660 -0.006 0.000 0.293 231 W C -1.670 175.111 176.519 0.435 0.000 1.236 231 W CA -0.124 57.491 57.345 0.450 0.000 1.265 231 W CB 1.237 31.038 29.460 0.569 0.000 1.248 231 W HN 1.313 nan 8.180 nan 0.000 0.501 232 S N 4.816 120.710 115.700 0.322 0.000 2.536 232 S HA 0.884 5.349 4.470 -0.008 0.000 0.287 232 S C -1.600 172.872 174.600 -0.213 0.000 1.101 232 S CA -0.615 57.551 58.200 -0.055 0.000 0.950 232 S CB 2.520 65.720 63.200 -0.001 0.000 1.056 232 S HN 0.710 nan 8.310 nan 0.000 0.481 233 F N 1.641 121.080 119.950 -0.851 0.000 2.591 233 F HA 0.741 5.262 4.527 -0.010 0.000 0.309 233 F C -0.856 174.525 175.800 -0.698 0.000 1.098 233 F CA 0.032 57.551 58.000 -0.802 0.000 0.937 233 F CB 2.211 40.455 39.000 -1.261 0.000 1.250 233 F HN 1.019 nan 8.300 nan 0.000 0.447 234 T N 1.178 115.118 114.554 -1.024 0.000 2.923 234 T HA 0.713 5.058 4.350 -0.008 0.000 0.311 234 T C -1.258 173.039 174.700 -0.672 0.000 1.183 234 T CA -0.822 60.911 62.100 -0.611 0.000 1.020 234 T CB 1.521 70.188 68.868 -0.334 0.000 1.165 234 T HN 0.797 nan 8.240 nan 0.000 0.482 235 S N 0.669 116.211 115.700 -0.264 0.000 2.533 235 S HA 0.756 5.221 4.470 -0.008 0.000 0.271 235 S C -1.488 173.114 174.600 0.002 0.000 1.143 235 S CA -0.488 57.674 58.200 -0.063 0.000 0.891 235 S CB 1.743 65.023 63.200 0.133 0.000 1.105 235 S HN 1.029 nan 8.310 nan 0.000 0.468 236 T N 4.192 118.752 114.554 0.011 0.000 3.071 236 T HA 0.395 4.740 4.350 -0.008 0.000 0.311 236 T C -0.783 173.899 174.700 -0.031 0.000 1.042 236 T CA -0.558 61.534 62.100 -0.013 0.000 1.028 236 T CB 0.927 69.775 68.868 -0.033 0.000 1.068 236 T HN 0.599 nan 8.240 nan 0.000 0.451 237 L N 3.810 124.988 121.223 -0.076 0.000 2.410 237 L HA 0.445 4.779 4.340 -0.008 0.000 0.273 237 L C -0.406 176.354 176.870 -0.183 0.000 1.152 237 L CA -0.184 54.570 54.840 -0.143 0.000 0.855 237 L CB 0.259 42.176 42.059 -0.236 0.000 1.129 237 L HN 0.410 nan 8.230 nan 0.000 0.463 238 L N 3.133 124.254 121.223 -0.169 0.000 2.370 238 L HA 0.435 4.769 4.340 -0.008 0.000 0.266 238 L C -0.875 175.880 176.870 -0.193 0.000 1.002 238 L CA -0.971 53.768 54.840 -0.170 0.000 0.818 238 L CB 1.802 43.820 42.059 -0.069 0.000 1.325 238 L HN 0.288 nan 8.230 nan 0.000 0.418 239 Y N 0.837 121.132 120.300 -0.009 0.000 2.425 239 Y HA 0.381 4.926 4.550 -0.008 0.000 0.331 239 Y C 1.113 177.006 175.900 -0.010 0.000 1.157 239 Y CA 0.071 58.168 58.100 -0.004 0.000 1.372 239 Y CB 0.667 39.125 38.460 -0.004 0.000 1.253 239 Y HN 0.617 nan 8.280 nan 0.000 0.536 240 T N 1.263 115.907 114.554 0.149 0.000 2.837 240 T HA 0.836 5.181 4.350 -0.008 0.000 0.285 240 T C -0.095 174.645 174.700 0.066 0.000 0.984 240 T CA 0.002 62.145 62.100 0.072 0.000 1.049 240 T CB 0.514 69.409 68.868 0.044 0.000 0.947 240 T HN 0.929 nan 8.240 nan 0.000 0.472 241 A N 0.000 122.838 122.820 0.031 0.000 2.254 241 A HA 0.000 4.315 4.320 -0.008 0.000 0.244 241 A CA 0.000 nan 52.037 nan 0.000 0.836 241 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 241 A HN 0.000 nan 8.150 nan 0.000 0.486