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 2phx_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 0.000 176.314 176.300 0.023 0.000 2.045 2 D CA 0.000 54.016 54.000 0.027 0.000 0.868 2 D CB 0.000 40.794 40.800 -0.010 0.000 0.688 3 S N 0.343 116.075 115.700 0.054 0.000 2.526 3 S HA 0.809 5.373 4.470 0.156 0.000 0.293 3 S C -1.341 173.312 174.600 0.088 0.000 1.092 3 S CA -0.564 57.666 58.200 0.050 0.000 0.980 3 S CB 2.588 65.802 63.200 0.023 0.000 1.048 3 S HN 0.178 nan 8.310 nan 0.000 0.483 4 L N 1.914 123.194 121.223 0.096 0.000 2.513 4 L HA 0.839 5.273 4.340 0.156 0.000 0.261 4 L C -1.012 175.905 176.870 0.079 0.000 0.945 4 L CA 0.169 55.094 54.840 0.143 0.000 0.848 4 L CB 2.100 44.310 42.059 0.251 0.000 1.334 4 L HN 0.668 nan 8.230 nan 0.000 0.407 5 S N 3.459 119.185 115.700 0.044 0.000 2.541 5 S HA 0.935 5.498 4.470 0.156 0.000 0.271 5 S C -1.573 172.978 174.600 -0.082 0.000 1.133 5 S CA -0.380 57.749 58.200 -0.118 0.000 0.876 5 S CB 1.049 64.178 63.200 -0.118 0.000 1.105 5 S HN 0.832 nan 8.310 nan 0.000 0.470 6 F N 0.080 119.884 119.950 -0.244 0.000 2.678 6 F HA 0.860 5.477 4.527 0.151 0.000 0.308 6 F C -0.330 175.241 175.800 -0.380 0.000 1.118 6 F CA -0.719 57.047 58.000 -0.390 0.000 0.959 6 F CB 1.015 39.605 39.000 -0.683 0.000 1.305 6 F HN 0.753 nan 8.300 nan 0.000 0.443 7 G N 1.212 109.911 108.800 -0.169 0.000 2.687 7 G HA2 0.628 4.681 3.960 0.156 0.000 0.301 7 G HA3 0.628 4.681 3.960 0.156 0.000 0.301 7 G C -2.350 172.407 174.900 -0.239 0.000 1.416 7 G CA -0.722 44.293 45.100 -0.141 0.000 1.005 7 G HN 0.526 nan 8.290 nan 0.000 0.509 8 F N 2.907 122.817 119.950 -0.068 0.000 2.359 8 F HA 0.353 4.989 4.527 0.181 0.000 0.370 8 F C -1.677 173.971 175.800 -0.253 0.000 1.077 8 F CA -2.131 55.716 58.000 -0.255 0.000 1.136 8 F CB 2.791 41.410 39.000 -0.635 0.000 1.387 8 F HN 0.297 nan 8.300 nan 0.000 0.468 9 P HA -0.020 nan 4.420 nan 0.000 0.220 9 P C -0.039 177.262 177.300 0.002 0.000 1.148 9 P CA 1.308 64.416 63.100 0.014 0.000 0.803 9 P CB 0.353 32.060 31.700 0.011 0.000 0.782 10 T N -2.224 112.295 114.554 -0.057 0.000 2.787 10 T HA 0.488 4.931 4.350 0.156 0.000 0.297 10 T C -1.293 173.332 174.700 -0.126 0.000 1.221 10 T CA -0.382 61.715 62.100 -0.005 0.000 1.006 10 T CB 1.022 69.939 68.868 0.081 0.000 1.328 10 T HN -0.358 nan 8.240 nan 0.000 0.509 11 F N 1.740 121.813 119.950 0.204 0.000 2.451 11 F HA 0.405 5.039 4.527 0.178 0.000 0.367 11 F C -2.497 173.410 175.800 0.177 0.000 1.100 11 F CA -2.015 56.114 58.000 0.215 0.000 1.171 11 F CB 1.042 40.124 39.000 0.136 0.000 1.405 11 F HN 0.156 nan 8.300 nan 0.000 0.482 12 P HA 0.101 nan 4.420 nan 0.000 0.270 12 P C 0.725 178.156 177.300 0.218 0.000 1.223 12 P CA 0.239 63.467 63.100 0.213 0.000 0.785 12 P CB 0.973 32.771 31.700 0.163 0.000 0.923 13 S N 0.185 115.975 115.700 0.150 0.000 2.419 13 S HA -0.147 4.416 4.470 0.156 0.000 0.235 13 S C 0.668 175.339 174.600 0.117 0.000 1.019 13 S CA 1.497 59.766 58.200 0.115 0.000 0.982 13 S CB -0.981 62.257 63.200 0.064 0.000 0.789 13 S HN 0.682 nan 8.310 nan 0.000 0.490 14 D N 2.149 122.624 120.400 0.124 0.000 2.551 14 D HA 0.122 4.855 4.640 0.156 0.000 0.223 14 D C -0.158 176.240 176.300 0.164 0.000 1.144 14 D CA -0.183 53.886 54.000 0.115 0.000 1.025 14 D CB -0.117 40.736 40.800 0.087 0.000 1.085 14 D HN 0.041 nan 8.370 nan 0.000 0.506 15 Q N 1.271 121.195 119.800 0.207 0.000 2.245 15 Q HA 0.295 4.729 4.340 0.156 0.000 0.256 15 Q C 0.641 176.765 176.000 0.207 0.000 0.942 15 Q CA -0.536 55.432 55.803 0.275 0.000 0.896 15 Q CB 2.448 31.438 28.738 0.420 0.000 1.272 15 Q HN 0.286 nan 8.270 nan 0.000 0.442 16 K N 0.789 121.288 120.400 0.164 0.000 2.474 16 K HA 0.191 4.605 4.320 0.156 0.000 0.202 16 K C 0.232 176.841 176.600 0.015 0.000 1.248 16 K CA 0.173 56.510 56.287 0.083 0.000 0.946 16 K CB 0.810 33.338 32.500 0.046 0.000 1.102 16 K HN 0.391 nan 8.250 nan 0.000 0.541 17 N N 1.021 119.720 118.700 -0.001 0.000 2.238 17 N HA 0.173 5.007 4.740 0.156 0.000 0.222 17 N C -0.267 175.067 175.510 -0.294 0.000 1.133 17 N CA 0.101 53.010 53.050 -0.236 0.000 0.854 17 N CB 0.982 39.227 38.487 -0.405 0.000 1.041 17 N HN 0.069 nan 8.380 nan 0.000 0.510 18 L N 1.024 122.177 121.223 -0.116 0.000 2.329 18 L HA 0.543 4.976 4.340 0.156 0.000 0.279 18 L C -0.030 176.653 176.870 -0.312 0.000 1.014 18 L CA -0.685 53.993 54.840 -0.269 0.000 0.814 18 L CB 2.170 43.944 42.059 -0.474 0.000 1.257 18 L HN -0.182 nan 8.230 nan 0.000 0.424 19 I N 2.758 123.138 120.570 -0.316 0.000 2.304 19 I HA 0.260 4.523 4.170 0.156 0.000 0.291 19 I C -0.698 175.265 176.117 -0.256 0.000 1.018 19 I CA -0.154 61.041 61.300 -0.173 0.000 1.260 19 I CB 0.779 38.706 38.000 -0.121 0.000 1.390 19 I HN 0.326 nan 8.210 nan 0.000 0.475 20 F N 5.077 125.010 119.950 -0.029 0.000 2.408 20 F HA 0.449 5.096 4.527 0.200 0.000 0.344 20 F C 0.377 176.160 175.800 -0.029 0.000 1.112 20 F CA -0.356 57.626 58.000 -0.031 0.000 1.096 20 F CB 1.142 40.122 39.000 -0.034 0.000 1.129 20 F HN 0.379 nan 8.300 nan 0.000 0.486 21 Q N 1.523 121.402 119.800 0.132 0.000 2.394 21 Q HA 0.608 5.042 4.340 0.156 0.000 0.273 21 Q C 0.420 176.450 176.000 0.050 0.000 1.089 21 Q CA -0.553 55.289 55.803 0.066 0.000 0.812 21 Q CB 2.496 31.248 28.738 0.024 0.000 1.353 21 Q HN 0.907 nan 8.270 nan 0.000 0.438 22 G N 2.172 110.985 108.800 0.022 0.000 2.550 22 G HA2 -0.310 3.744 3.960 0.156 0.000 0.277 22 G HA3 -0.310 3.744 3.960 0.156 0.000 0.277 22 G C -0.060 174.847 174.900 0.012 0.000 1.190 22 G CA 0.334 45.437 45.100 0.004 0.000 0.971 22 G HN 0.743 nan 8.290 nan 0.000 0.559 23 D N 1.868 122.271 120.400 0.004 0.000 2.340 23 D HA 0.412 5.146 4.640 0.156 0.000 0.220 23 D C 1.502 177.811 176.300 0.016 0.000 1.039 23 D CA 0.906 54.906 54.000 0.000 0.000 0.866 23 D CB -0.212 40.583 40.800 -0.008 0.000 0.913 23 D HN 0.881 nan 8.370 nan 0.000 0.523 24 A N 1.463 124.318 122.820 0.058 0.000 2.511 24 A HA 0.279 4.692 4.320 0.156 0.000 0.242 24 A C 0.521 178.173 177.584 0.115 0.000 1.069 24 A CA 0.236 52.342 52.037 0.114 0.000 0.763 24 A CB 0.099 19.206 19.000 0.178 0.000 1.001 24 A HN 0.229 nan 8.150 nan 0.000 0.498 25 Q N 1.348 121.178 119.800 0.050 0.000 2.575 25 Q HA 0.651 5.085 4.340 0.156 0.000 0.290 25 Q C -1.578 174.407 176.000 -0.025 0.000 0.963 25 Q CA -0.881 54.851 55.803 -0.118 0.000 0.783 25 Q CB 1.040 29.675 28.738 -0.171 0.000 1.467 25 Q HN 0.542 nan 8.270 nan 0.000 0.402 26 I N 1.295 121.826 120.570 -0.066 0.000 2.428 26 I HA 0.392 4.655 4.170 0.156 0.000 0.289 26 I C -0.473 175.650 176.117 0.009 0.000 1.019 26 I CA -0.370 60.946 61.300 0.026 0.000 1.351 26 I CB 1.003 39.063 38.000 0.100 0.000 1.412 26 I HN 0.487 nan 8.210 nan 0.000 0.513 27 K N 5.220 125.642 120.400 0.036 0.000 2.535 27 K HA 0.293 4.706 4.320 0.156 0.000 0.251 27 K C -0.711 175.925 176.600 0.060 0.000 0.942 27 K CA -0.884 55.424 56.287 0.034 0.000 0.798 27 K CB 1.713 34.225 32.500 0.019 0.000 1.267 27 K HN 0.539 nan 8.250 nan 0.000 0.434 28 N N 3.109 121.846 118.700 0.061 0.000 2.727 28 N HA -0.224 4.610 4.740 0.156 0.000 0.249 28 N C -0.703 174.869 175.510 0.103 0.000 1.048 28 N CA 0.922 54.015 53.050 0.072 0.000 0.714 28 N CB -1.019 37.505 38.487 0.062 0.000 0.959 28 N HN 0.903 nan 8.380 nan 0.000 0.544 29 N N -3.228 115.550 118.700 0.129 0.000 2.800 29 N HA -0.219 4.614 4.740 0.156 0.000 0.250 29 N C -0.034 175.633 175.510 0.261 0.000 1.078 29 N CA 1.494 54.656 53.050 0.186 0.000 0.804 29 N CB -1.151 37.427 38.487 0.152 0.000 1.135 29 N HN 0.779 nan 8.380 nan 0.000 0.565 30 A N -0.802 122.143 122.820 0.209 0.000 2.527 30 A HA 0.750 5.164 4.320 0.156 0.000 0.293 30 A C -0.211 177.388 177.584 0.026 0.000 1.117 30 A CA -0.473 51.683 52.037 0.198 0.000 0.723 30 A CB 1.849 20.933 19.000 0.141 0.000 1.313 30 A HN -0.033 nan 8.150 nan 0.000 0.411 31 V N 2.173 121.965 119.914 -0.203 0.000 2.407 31 V HA 0.294 4.507 4.120 0.156 0.000 0.278 31 V C -0.501 175.526 176.094 -0.111 0.000 1.037 31 V CA -0.425 61.727 62.300 -0.247 0.000 0.900 31 V CB 1.273 32.761 31.823 -0.558 0.000 0.983 31 V HN 0.775 nan 8.190 nan 0.000 0.459 32 Q N 4.821 124.602 119.800 -0.032 0.000 2.421 32 Q HA 0.388 4.821 4.340 0.156 0.000 0.242 32 Q C 0.759 176.765 176.000 0.010 0.000 1.024 32 Q CA -0.173 55.633 55.803 0.007 0.000 0.891 32 Q CB 1.647 30.396 28.738 0.020 0.000 1.222 32 Q HN 0.689 nan 8.270 nan 0.000 0.483 33 L N 0.879 122.105 121.223 0.006 0.000 2.093 33 L HA -0.092 4.342 4.340 0.156 0.000 0.208 33 L C 1.166 178.046 176.870 0.017 0.000 1.085 33 L CA 1.129 55.965 54.840 -0.007 0.000 0.755 33 L CB -0.168 41.858 42.059 -0.054 0.000 0.904 33 L HN 0.482 nan 8.230 nan 0.000 0.435 34 T N -2.484 112.115 114.554 0.075 0.000 2.929 34 T HA 0.269 4.712 4.350 0.156 0.000 0.284 34 T C -0.222 174.513 174.700 0.058 0.000 1.014 34 T CA -0.909 61.240 62.100 0.082 0.000 1.051 34 T CB 2.197 71.183 68.868 0.197 0.000 1.028 34 T HN -0.044 nan 8.240 nan 0.000 0.485 35 K N 1.324 121.740 120.400 0.027 0.000 2.436 35 K HA 0.280 4.694 4.320 0.156 0.000 0.275 35 K C -0.024 176.572 176.600 -0.006 0.000 0.999 35 K CA -0.126 56.161 56.287 0.000 0.000 0.980 35 K CB 0.123 32.611 32.500 -0.020 0.000 0.919 35 K HN 0.929 nan 8.250 nan 0.000 0.484 36 T N 0.439 114.985 114.554 -0.014 0.000 2.907 36 T HA 0.278 4.722 4.350 0.156 0.000 0.292 36 T C -0.470 174.211 174.700 -0.032 0.000 1.043 36 T CA -1.119 60.969 62.100 -0.020 0.000 1.003 36 T CB 1.435 70.302 68.868 -0.001 0.000 1.084 36 T HN 0.657 nan 8.240 nan 0.000 0.483 37 D N 1.155 121.530 120.400 -0.042 0.000 2.398 37 D HA 0.264 4.998 4.640 0.156 0.000 0.264 37 D C 1.423 177.708 176.300 -0.025 0.000 1.263 37 D CA -0.545 53.431 54.000 -0.040 0.000 1.037 37 D CB -0.308 40.463 40.800 -0.049 0.000 1.101 37 D HN 0.368 nan 8.370 nan 0.000 0.551 38 S N -0.857 114.830 115.700 -0.022 0.000 2.383 38 S HA -0.153 4.411 4.470 0.156 0.000 0.229 38 S C 1.276 175.871 174.600 -0.008 0.000 1.030 38 S CA 1.006 59.197 58.200 -0.015 0.000 1.002 38 S CB -0.535 62.657 63.200 -0.014 0.000 0.829 38 S HN 0.464 nan 8.310 nan 0.000 0.467 39 N N 0.720 119.415 118.700 -0.008 0.000 2.449 39 N HA 0.119 4.953 4.740 0.156 0.000 0.191 39 N C 1.166 176.678 175.510 0.004 0.000 1.161 39 N CA 0.745 53.795 53.050 -0.001 0.000 0.863 39 N CB 0.324 38.811 38.487 -0.000 0.000 0.980 39 N HN 0.547 nan 8.380 nan 0.000 0.458 40 G N 0.921 109.722 108.800 0.001 0.000 2.148 40 G HA2 -0.284 3.770 3.960 0.156 0.000 0.254 40 G HA3 -0.284 3.770 3.960 0.156 0.000 0.254 40 G C -0.181 174.726 174.900 0.012 0.000 0.981 40 G CA -0.122 44.983 45.100 0.008 0.000 0.670 40 G HN 0.420 nan 8.290 nan 0.000 0.528 41 N N 1.797 120.498 118.700 0.002 0.000 2.509 41 N HA 0.530 5.364 4.740 0.156 0.000 0.287 41 N C -2.243 173.259 175.510 -0.014 0.000 1.121 41 N CA -1.359 51.696 53.050 0.008 0.000 0.977 41 N CB 1.679 40.168 38.487 0.004 0.000 1.167 41 N HN 0.127 nan 8.380 nan 0.000 0.476 42 P HA 0.058 nan 4.420 nan 0.000 0.274 42 P C -0.819 176.325 177.300 -0.260 0.000 1.231 42 P CA -0.257 62.839 63.100 -0.007 0.000 0.790 42 P CB 1.080 32.871 31.700 0.151 0.000 0.951 43 V N -1.316 118.416 119.914 -0.304 0.000 3.074 43 V HA 0.889 5.103 4.120 0.156 0.000 0.314 43 V C -0.185 175.671 176.094 -0.396 0.000 1.117 43 V CA -1.373 60.610 62.300 -0.529 0.000 1.014 43 V CB 1.275 32.935 31.823 -0.271 0.000 1.057 43 V HN 0.713 nan 8.190 nan 0.000 0.438 44 A N 1.058 123.642 122.820 -0.392 0.000 2.296 44 A HA 0.666 5.080 4.320 0.156 0.000 0.264 44 A C 0.842 178.409 177.584 -0.028 0.000 1.097 44 A CA 0.347 52.357 52.037 -0.045 0.000 0.811 44 A CB 0.378 19.415 19.000 0.061 0.000 1.072 44 A HN 2.500 nan 8.150 nan 0.000 0.495 45 S N -1.172 114.537 115.700 0.015 0.000 3.667 45 S HA -0.125 4.439 4.470 0.156 0.000 0.405 45 S C -0.069 174.525 174.600 -0.009 0.000 0.913 45 S CA 1.057 59.256 58.200 -0.001 0.000 1.288 45 S CB -1.494 61.700 63.200 -0.011 0.000 0.905 45 S HN 2.260 nan 8.310 nan 0.000 0.550 46 T N 0.963 115.518 114.554 0.002 0.000 2.916 46 T HA 0.716 5.160 4.350 0.156 0.000 0.305 46 T C -1.039 173.652 174.700 -0.014 0.000 1.119 46 T CA 0.121 62.218 62.100 -0.006 0.000 1.008 46 T CB 1.942 70.811 68.868 0.002 0.000 1.129 46 T HN 1.207 nan 8.240 nan 0.000 0.480 47 V N 2.401 122.298 119.914 -0.029 0.000 2.888 47 V HA 0.975 5.189 4.120 0.156 0.000 0.309 47 V C -0.373 175.693 176.094 -0.048 0.000 1.114 47 V CA 0.353 62.620 62.300 -0.055 0.000 0.940 47 V CB 1.799 33.584 31.823 -0.064 0.000 1.021 47 V HN 1.368 nan 8.190 nan 0.000 0.426 48 G N 5.259 114.020 108.800 -0.065 0.000 2.720 48 G HA2 0.782 4.836 3.960 0.156 0.000 0.295 48 G HA3 0.782 4.836 3.960 0.156 0.000 0.295 48 G C -1.762 173.110 174.900 -0.046 0.000 1.437 48 G CA -0.856 44.224 45.100 -0.033 0.000 0.886 48 G HN 0.806 nan 8.290 nan 0.000 0.509 49 R N -0.298 120.196 120.500 -0.009 0.000 2.739 49 R HA 0.681 5.115 4.340 0.156 0.000 0.271 49 R C -0.937 175.360 176.300 -0.005 0.000 1.010 49 R CA -0.922 55.186 56.100 0.013 0.000 0.897 49 R CB 2.466 32.791 30.300 0.041 0.000 1.236 49 R HN 0.732 nan 8.270 nan 0.000 0.466 50 I N -1.341 119.209 120.570 -0.033 0.000 2.828 50 I HA 0.682 4.946 4.170 0.156 0.000 0.302 50 I C -1.409 174.634 176.117 -0.122 0.000 1.101 50 I CA -1.305 59.883 61.300 -0.185 0.000 1.031 50 I CB 1.947 39.734 38.000 -0.355 0.000 1.231 50 I HN 0.243 nan 8.210 nan 0.000 0.427 51 L N 3.837 124.972 121.223 -0.147 0.000 2.409 51 L HA 0.510 4.944 4.340 0.156 0.000 0.262 51 L C -0.755 176.123 176.870 0.013 0.000 0.992 51 L CA -0.308 54.476 54.840 -0.093 0.000 0.817 51 L CB 1.840 43.814 42.059 -0.142 0.000 1.350 51 L HN 0.558 nan 8.230 nan 0.000 0.411 52 F N 0.358 120.306 119.950 -0.004 0.000 2.429 52 F HA 0.230 4.838 4.527 0.135 0.000 0.348 52 F C 1.595 177.316 175.800 -0.133 0.000 1.109 52 F CA 0.617 58.553 58.000 -0.107 0.000 1.232 52 F CB 1.683 40.499 39.000 -0.306 0.000 1.157 52 F HN 0.634 nan 8.300 nan 0.000 0.564 53 S N 4.158 119.392 115.700 -0.777 0.000 2.368 53 S HA 0.016 4.579 4.470 0.156 0.000 0.225 53 S C 0.936 175.331 174.600 -0.341 0.000 1.030 53 S CA 0.683 58.581 58.200 -0.505 0.000 0.999 53 S CB -0.536 62.358 63.200 -0.510 0.000 0.844 53 S HN 0.826 nan 8.310 nan 0.000 0.459 54 A N 1.694 124.279 122.820 -0.392 0.000 2.440 54 A HA 0.384 4.798 4.320 0.156 0.000 0.251 54 A C 0.059 177.737 177.584 0.155 0.000 1.089 54 A CA -0.313 51.723 52.037 -0.001 0.000 0.779 54 A CB 0.123 19.245 19.000 0.204 0.000 1.022 54 A HN 0.687 nan 8.150 nan 0.000 0.492 55 Q N 0.733 120.611 119.800 0.130 0.000 2.327 55 Q HA 0.400 4.833 4.340 0.156 0.000 0.254 55 Q C -0.657 175.583 176.000 0.400 0.000 0.952 55 Q CA -0.335 55.599 55.803 0.219 0.000 0.884 55 Q CB 1.317 30.146 28.738 0.152 0.000 1.224 55 Q HN 0.519 nan 8.270 nan 0.000 0.422 56 V N 1.862 121.971 119.914 0.325 0.000 2.439 56 V HA 0.089 4.302 4.120 0.156 0.000 0.282 56 V C -0.238 175.940 176.094 0.141 0.000 1.039 56 V CA -0.493 61.965 62.300 0.263 0.000 0.913 56 V CB 1.092 33.017 31.823 0.171 0.000 0.983 56 V HN 0.734 nan 8.190 nan 0.000 0.460 57 H N 3.948 122.851 119.070 -0.279 0.000 2.969 57 H HA 0.182 4.831 4.556 0.155 0.000 0.269 57 H C 0.700 175.805 175.328 -0.371 0.000 1.223 57 H CA -0.687 54.841 56.048 -0.868 0.000 1.400 57 H CB 1.050 30.078 29.762 -1.223 0.000 1.500 57 H HN 0.620 nan 8.280 nan 0.000 0.486 58 L N 7.135 128.298 121.223 -0.101 0.000 2.095 58 L HA 0.044 4.477 4.340 0.156 0.000 0.204 58 L C -0.042 176.918 176.870 0.149 0.000 1.080 58 L CA 0.906 55.795 54.840 0.081 0.000 0.759 58 L CB 0.083 42.255 42.059 0.189 0.000 0.914 58 L HN 0.620 nan 8.230 nan 0.000 0.439 59 W N -1.308 119.866 121.300 -0.211 0.000 3.074 59 W HA 0.504 5.255 4.660 0.151 0.000 0.332 59 W C -1.191 175.133 176.519 -0.325 0.000 1.253 59 W CA -0.925 56.285 57.345 -0.224 0.000 1.180 59 W CB 0.716 30.133 29.460 -0.072 0.000 1.445 59 W HN -0.080 nan 8.180 nan 0.000 0.573 60 E N 2.176 122.313 120.200 -0.106 0.000 2.279 60 E HA 0.152 4.595 4.350 0.156 0.000 0.252 60 E C 0.682 177.322 176.600 0.067 0.000 0.894 60 E CA -0.329 55.946 56.400 -0.208 0.000 0.785 60 E CB 2.322 31.836 29.700 -0.311 0.000 1.237 60 E HN 0.533 nan 8.360 nan 0.000 0.418 61 K N 1.745 122.169 120.400 0.040 0.000 2.020 61 K HA -0.184 4.230 4.320 0.156 0.000 0.212 61 K C 1.821 178.512 176.600 0.151 0.000 1.050 61 K CA 2.167 58.593 56.287 0.233 0.000 0.929 61 K CB -0.037 32.567 32.500 0.173 0.000 0.714 61 K HN 0.505 nan 8.250 nan 0.000 0.443 62 S N -0.233 115.521 115.700 0.091 0.000 2.440 62 S HA -0.118 4.445 4.470 0.156 0.000 0.238 62 S C 1.672 176.328 174.600 0.094 0.000 1.010 62 S CA 1.546 59.798 58.200 0.086 0.000 0.972 62 S CB -0.203 63.041 63.200 0.073 0.000 0.774 62 S HN 0.402 nan 8.310 nan 0.000 0.501 63 S N -0.583 115.171 115.700 0.089 0.000 2.603 63 S HA 0.399 4.962 4.470 0.156 0.000 0.232 63 S C 0.653 175.341 174.600 0.148 0.000 1.016 63 S CA 0.406 58.675 58.200 0.114 0.000 0.976 63 S CB -0.027 63.209 63.200 0.059 0.000 0.921 63 S HN 0.841 nan 8.310 nan 0.000 0.516 64 S N 0.936 116.720 115.700 0.139 0.000 3.587 64 S HA -0.189 4.374 4.470 0.156 0.000 0.337 64 S C 0.052 174.726 174.600 0.122 0.000 1.119 64 S CA 0.447 58.736 58.200 0.149 0.000 0.976 64 S CB -1.382 61.907 63.200 0.149 0.000 0.922 64 S HN 0.795 nan 8.310 nan 0.000 0.503 65 R N -0.179 120.350 120.500 0.048 0.000 2.668 65 R HA 0.784 5.218 4.340 0.156 0.000 0.279 65 R C -0.596 175.724 176.300 0.033 0.000 0.976 65 R CA -0.720 55.350 56.100 -0.049 0.000 0.978 65 R CB 1.836 31.978 30.300 -0.264 0.000 1.133 65 R HN 0.157 nan 8.270 nan 0.000 0.484 66 V N 0.960 120.897 119.914 0.038 0.000 2.888 66 V HA 0.459 4.672 4.120 0.156 0.000 0.309 66 V C -0.389 175.777 176.094 0.119 0.000 1.114 66 V CA -1.122 61.261 62.300 0.138 0.000 0.940 66 V CB 1.959 33.889 31.823 0.180 0.000 1.021 66 V HN 0.961 nan 8.190 nan 0.000 0.426 67 A N 2.687 125.619 122.820 0.186 0.000 2.388 67 A HA 0.565 4.979 4.320 0.156 0.000 0.257 67 A C 0.065 177.820 177.584 0.285 0.000 1.095 67 A CA -0.034 52.121 52.037 0.197 0.000 0.791 67 A CB 0.012 19.150 19.000 0.231 0.000 1.029 67 A HN 0.970 nan 8.150 nan 0.000 0.489 68 N N 0.951 119.734 118.700 0.138 0.000 2.422 68 N HA 0.578 5.411 4.740 0.156 0.000 0.266 68 N C -0.951 174.621 175.510 0.103 0.000 1.007 68 N CA -0.417 52.658 53.050 0.043 0.000 0.941 68 N CB 0.284 38.742 38.487 -0.048 0.000 1.115 68 N HN 0.495 nan 8.380 nan 0.000 0.492 69 F N 0.180 120.165 119.950 0.058 0.000 2.603 69 F HA 0.641 5.269 4.527 0.168 0.000 0.317 69 F C -1.052 174.669 175.800 -0.132 0.000 1.066 69 F CA -0.924 56.997 58.000 -0.133 0.000 0.941 69 F CB 1.442 40.373 39.000 -0.115 0.000 1.291 69 F HN 0.345 nan 8.300 nan 0.000 0.472 70 Q N 1.199 120.962 119.800 -0.061 0.000 2.331 70 Q HA 0.554 4.988 4.340 0.156 0.000 0.272 70 Q C -1.547 174.432 176.000 -0.034 0.000 1.062 70 Q CA -1.106 54.683 55.803 -0.023 0.000 0.806 70 Q CB 2.442 31.127 28.738 -0.089 0.000 1.312 70 Q HN 0.811 nan 8.270 nan 0.000 0.431 71 S N 1.994 117.803 115.700 0.181 0.000 2.605 71 S HA 0.305 4.868 4.470 0.156 0.000 0.308 71 S C -1.375 173.415 174.600 0.316 0.000 1.113 71 S CA -0.453 57.942 58.200 0.325 0.000 1.049 71 S CB 1.126 64.469 63.200 0.237 0.000 1.001 71 S HN 0.486 nan 8.310 nan 0.000 0.480 72 Q N 4.355 124.379 119.800 0.373 0.000 2.333 72 Q HA 0.627 5.060 4.340 0.156 0.000 0.267 72 Q C -1.489 174.817 176.000 0.510 0.000 1.012 72 Q CA -0.547 55.403 55.803 0.245 0.000 0.824 72 Q CB 1.254 30.067 28.738 0.124 0.000 1.290 72 Q HN 0.750 nan 8.270 nan 0.000 0.449 73 F N -0.720 119.373 119.950 0.239 0.000 2.713 73 F HA 0.700 5.344 4.527 0.196 0.000 0.311 73 F C -1.054 174.820 175.800 0.123 0.000 1.141 73 F CA -1.024 57.127 58.000 0.252 0.000 0.939 73 F CB 1.445 40.603 39.000 0.264 0.000 1.325 73 F HN 0.280 nan 8.300 nan 0.000 0.453 74 S N 1.232 117.121 115.700 0.315 0.000 2.536 74 S HA 0.882 5.445 4.470 0.156 0.000 0.287 74 S C -1.399 173.332 174.600 0.219 0.000 1.101 74 S CA -0.569 57.698 58.200 0.113 0.000 0.950 74 S CB 1.141 64.380 63.200 0.066 0.000 1.056 74 S HN 1.061 nan 8.310 nan 0.000 0.481 75 F N 0.614 120.597 119.950 0.055 0.000 2.662 75 F HA 0.891 5.521 4.527 0.172 0.000 0.312 75 F C -0.793 175.054 175.800 0.078 0.000 1.113 75 F CA -0.772 57.254 58.000 0.044 0.000 0.951 75 F CB 1.228 40.232 39.000 0.007 0.000 1.344 75 F HN 0.397 nan 8.300 nan 0.000 0.462 76 S N 1.391 117.281 115.700 0.316 0.000 2.569 76 S HA 0.820 5.384 4.470 0.156 0.000 0.280 76 S C -1.341 173.452 174.600 0.321 0.000 1.111 76 S CA -0.809 57.528 58.200 0.229 0.000 0.887 76 S CB 1.961 65.240 63.200 0.131 0.000 1.095 76 S HN 0.672 nan 8.310 nan 0.000 0.476 77 L N 1.838 123.223 121.223 0.269 0.000 2.381 77 L HA 0.689 5.123 4.340 0.156 0.000 0.268 77 L C -0.545 176.378 176.870 0.088 0.000 0.997 77 L CA -0.673 54.268 54.840 0.167 0.000 0.818 77 L CB 2.049 44.245 42.059 0.228 0.000 1.310 77 L HN 0.485 nan 8.230 nan 0.000 0.416 78 K N 1.295 121.714 120.400 0.033 0.000 2.501 78 K HA 0.693 5.106 4.320 0.156 0.000 0.252 78 K C -1.538 175.076 176.600 0.023 0.000 0.934 78 K CA -0.315 55.992 56.287 0.032 0.000 0.797 78 K CB 2.294 34.819 32.500 0.041 0.000 1.270 78 K HN 0.546 nan 8.250 nan 0.000 0.431 79 S N 3.052 118.766 115.700 0.024 0.000 2.535 79 S HA 0.423 4.987 4.470 0.156 0.000 0.272 79 S C -2.364 172.247 174.600 0.019 0.000 1.149 79 S CA -1.100 57.118 58.200 0.029 0.000 0.888 79 S CB 1.383 64.574 63.200 -0.014 0.000 1.110 79 S HN 0.585 nan 8.310 nan 0.000 0.463 80 P HA 0.176 nan 4.420 nan 0.000 0.231 80 P C 0.204 177.498 177.300 -0.009 0.000 1.168 80 P CA 0.177 63.293 63.100 0.026 0.000 0.779 80 P CB 0.034 31.769 31.700 0.058 0.000 0.844 81 L N 0.570 121.758 121.223 -0.059 0.000 2.453 81 L HA 0.122 4.556 4.340 0.156 0.000 0.261 81 L C 2.045 178.879 176.870 -0.060 0.000 1.179 81 L CA -0.086 54.694 54.840 -0.100 0.000 0.813 81 L CB 0.256 42.170 42.059 -0.241 0.000 1.110 81 L HN -0.087 nan 8.230 nan 0.000 0.466 82 S N -0.391 115.281 115.700 -0.045 0.000 2.489 82 S HA -0.046 4.518 4.470 0.156 0.000 0.228 82 S C 0.647 175.241 174.600 -0.010 0.000 0.995 82 S CA 0.320 58.507 58.200 -0.022 0.000 0.934 82 S CB -0.367 62.824 63.200 -0.016 0.000 0.771 82 S HN 0.830 nan 8.310 nan 0.000 0.522 83 N N 1.370 120.061 118.700 -0.015 0.000 2.757 83 N HA 0.349 5.183 4.740 0.156 0.000 0.296 83 N C 0.047 175.594 175.510 0.062 0.000 1.874 83 N CA -0.356 52.722 53.050 0.046 0.000 0.885 83 N CB 0.059 38.597 38.487 0.084 0.000 1.242 83 N HN 0.236 nan 8.380 nan 0.000 0.488 84 G N -0.066 108.745 108.800 0.018 0.000 2.414 84 G HA2 0.469 4.523 3.960 0.156 0.000 0.236 84 G HA3 0.469 4.523 3.960 0.156 0.000 0.236 84 G C -0.409 174.547 174.900 0.094 0.000 1.293 84 G CA 0.109 45.204 45.100 -0.008 0.000 0.869 84 G HN 0.704 nan 8.290 nan 0.000 0.556 85 A N 1.431 124.274 122.820 0.038 0.000 2.566 85 A HA 0.708 5.122 4.320 0.156 0.000 0.292 85 A C 0.256 177.959 177.584 0.199 0.000 1.112 85 A CA -0.581 51.509 52.037 0.088 0.000 0.707 85 A CB 1.505 20.344 19.000 -0.269 0.000 1.302 85 A HN 0.529 nan 8.150 nan 0.000 0.409 86 D N -0.404 120.165 120.400 0.281 0.000 2.454 86 D HA 0.392 5.125 4.640 0.156 0.000 0.219 86 D C 0.712 177.198 176.300 0.309 0.000 1.081 86 D CA 1.513 55.650 54.000 0.228 0.000 0.867 86 D CB 1.283 42.157 40.800 0.123 0.000 1.054 86 D HN 1.153 nan 8.370 nan 0.000 0.500 87 G N 0.966 109.996 108.800 0.384 0.000 2.359 87 G HA2 0.161 4.214 3.960 0.156 0.000 0.314 87 G HA3 0.161 4.214 3.960 0.156 0.000 0.314 87 G C -1.940 172.978 174.900 0.031 0.000 1.364 87 G CA -0.775 44.506 45.100 0.302 0.000 0.978 87 G HN 0.087 nan 8.290 nan 0.000 0.615 88 I N 0.010 120.613 120.570 0.054 0.000 2.689 88 I HA 0.843 5.107 4.170 0.156 0.000 0.299 88 I C -0.188 175.956 176.117 0.047 0.000 1.059 88 I CA -1.026 60.219 61.300 -0.091 0.000 1.055 88 I CB 1.919 39.754 38.000 -0.276 0.000 1.243 88 I HN 1.480 nan 8.210 nan 0.000 0.425 89 A N 5.797 128.644 122.820 0.045 0.000 2.449 89 A HA 0.622 5.036 4.320 0.156 0.000 0.302 89 A C -1.592 176.068 177.584 0.128 0.000 1.048 89 A CA -0.443 51.670 52.037 0.128 0.000 0.708 89 A CB 1.256 20.250 19.000 -0.010 0.000 1.274 89 A HN 0.635 nan 8.150 nan 0.000 0.410 90 F N 3.207 123.130 119.950 -0.046 0.000 2.394 90 F HA 0.745 5.366 4.527 0.157 0.000 0.340 90 F C -0.794 174.919 175.800 -0.145 0.000 1.105 90 F CA -1.419 56.261 58.000 -0.534 0.000 1.124 90 F CB 0.638 39.356 39.000 -0.470 0.000 1.145 90 F HN 0.582 nan 8.300 nan 0.000 0.505 91 F N 5.075 124.264 119.950 -1.269 0.000 2.643 91 F HA 0.815 5.250 4.527 -0.153 0.000 0.314 91 F C -2.039 173.209 175.800 -0.920 0.000 1.096 91 F CA -2.016 55.448 58.000 -0.893 0.000 0.953 91 F CB 1.068 39.757 39.000 -0.519 0.000 1.345 91 F HN 0.291 nan 8.300 nan 0.000 0.468 92 I N 2.152 122.403 120.570 -0.531 0.000 2.499 92 I HA 0.821 5.085 4.170 0.156 0.000 0.288 92 I C -0.479 175.513 176.117 -0.209 0.000 1.048 92 I CA -0.819 60.190 61.300 -0.486 0.000 1.062 92 I CB 1.614 39.398 38.000 -0.359 0.000 1.238 92 I HN 1.073 nan 8.210 nan 0.000 0.426 93 A N 6.723 129.423 122.820 -0.199 0.000 2.568 93 A HA 0.901 5.315 4.320 0.156 0.000 0.291 93 A C -3.000 174.557 177.584 -0.044 0.000 1.159 93 A CA -1.617 50.391 52.037 -0.047 0.000 0.679 93 A CB 1.445 20.492 19.000 0.078 0.000 1.285 93 A HN 0.367 nan 8.150 nan 0.000 0.428 94 P HA 0.234 nan 4.420 nan 0.000 0.269 94 P C -2.024 175.268 177.300 -0.013 0.000 1.215 94 P CA -0.814 62.291 63.100 0.008 0.000 0.780 94 P CB 0.274 31.983 31.700 0.015 0.000 0.898 95 P HA -0.192 nan 4.420 nan 0.000 0.217 95 P C 0.560 177.835 177.300 -0.042 0.000 1.148 95 P CA 1.554 64.635 63.100 -0.032 0.000 0.828 95 P CB -0.222 31.458 31.700 -0.033 0.000 0.783 96 D N -2.594 117.786 120.400 -0.033 0.000 2.325 96 D HA -0.008 4.725 4.640 0.156 0.000 0.225 96 D C 0.316 176.602 176.300 -0.024 0.000 1.096 96 D CA 0.069 54.049 54.000 -0.033 0.000 0.844 96 D CB -1.314 39.466 40.800 -0.032 0.000 0.925 96 D HN -0.012 nan 8.370 nan 0.000 0.513 97 T N 0.659 115.204 114.554 -0.015 0.000 2.934 97 T HA 0.286 4.730 4.350 0.156 0.000 0.306 97 T C 0.162 174.860 174.700 -0.003 0.000 1.042 97 T CA 0.357 62.457 62.100 -0.001 0.000 1.145 97 T CB 0.303 69.201 68.868 0.051 0.000 0.982 97 T HN 0.427 nan 8.240 nan 0.000 0.544 98 T N 2.389 116.927 114.554 -0.026 0.000 2.865 98 T HA 0.583 5.026 4.350 0.156 0.000 0.294 98 T C 0.022 174.683 174.700 -0.065 0.000 1.119 98 T CA -1.021 61.059 62.100 -0.033 0.000 1.007 98 T CB 0.736 69.585 68.868 -0.031 0.000 1.225 98 T HN 0.565 nan 8.240 nan 0.000 0.515 99 I N 2.633 123.163 120.570 -0.067 0.000 2.587 99 I HA 0.210 4.474 4.170 0.156 0.000 0.284 99 I C -2.062 174.005 176.117 -0.084 0.000 1.134 99 I CA -1.632 59.610 61.300 -0.097 0.000 1.410 99 I CB 0.259 38.211 38.000 -0.079 0.000 1.392 99 I HN 0.457 nan 8.210 nan 0.000 0.545 100 P HA 0.100 nan 4.420 nan 0.000 0.271 100 P C -0.605 176.664 177.300 -0.052 0.000 1.218 100 P CA -0.293 62.763 63.100 -0.073 0.000 0.780 100 P CB 0.566 32.215 31.700 -0.084 0.000 0.901 101 S N 1.673 117.351 115.700 -0.035 0.000 2.537 101 S HA 0.325 4.889 4.470 0.156 0.000 0.286 101 S C 1.479 176.067 174.600 -0.020 0.000 1.299 101 S CA 0.957 59.142 58.200 -0.025 0.000 1.067 101 S CB -0.541 62.648 63.200 -0.018 0.000 0.864 101 S HN 0.919 nan 8.310 nan 0.000 0.494 102 G N 2.348 111.139 108.800 -0.016 0.000 2.153 102 G HA2 -0.312 3.741 3.960 0.156 0.000 0.252 102 G HA3 -0.312 3.741 3.960 0.156 0.000 0.252 102 G C 0.601 175.498 174.900 -0.005 0.000 0.994 102 G CA 0.401 45.497 45.100 -0.007 0.000 0.698 102 G HN 1.086 nan 8.290 nan 0.000 0.521 103 S N -0.311 115.376 115.700 -0.023 0.000 2.710 103 S HA 0.527 5.091 4.470 0.156 0.000 0.224 103 S C 1.430 176.015 174.600 -0.025 0.000 0.948 103 S CA 0.630 58.813 58.200 -0.028 0.000 0.949 103 S CB 0.469 63.625 63.200 -0.072 0.000 0.778 103 S HN 1.445 nan 8.310 nan 0.000 0.498 104 G N 0.572 109.366 108.800 -0.011 0.000 2.611 104 G HA2 0.488 4.541 3.960 0.156 0.000 0.273 104 G HA3 0.488 4.541 3.960 0.156 0.000 0.273 104 G C 0.915 175.827 174.900 0.021 0.000 1.305 104 G CA -0.160 44.936 45.100 -0.008 0.000 1.010 104 G HN 1.069 nan 8.290 nan 0.000 0.509 105 G N -0.337 108.472 108.800 0.014 0.000 2.651 105 G HA2 -0.051 4.003 3.960 0.156 0.000 0.315 105 G HA3 -0.051 4.003 3.960 0.156 0.000 0.315 105 G C 1.581 176.537 174.900 0.093 0.000 1.258 105 G CA 1.119 46.237 45.100 0.029 0.000 1.002 105 G HN 1.845 nan 8.290 nan 0.000 0.551 106 G N -0.202 108.713 108.800 0.192 0.000 2.586 106 G HA2 0.196 4.250 3.960 0.156 0.000 0.215 106 G HA3 0.196 4.250 3.960 0.156 0.000 0.215 106 G C 1.612 176.700 174.900 0.313 0.000 1.128 106 G CA 1.152 46.474 45.100 0.369 0.000 0.774 106 G HN 0.681 nan 8.290 nan 0.000 0.543 107 L N -0.353 120.963 121.223 0.155 0.000 2.591 107 L HA 0.310 4.744 4.340 0.156 0.000 0.228 107 L C 1.147 178.050 176.870 0.055 0.000 1.133 107 L CA -0.128 54.748 54.840 0.061 0.000 0.880 107 L CB -0.110 41.967 42.059 0.029 0.000 1.033 107 L HN 0.127 nan 8.230 nan 0.000 0.450 108 L N 0.291 121.528 121.223 0.024 0.000 4.367 108 L HA -0.311 4.123 4.340 0.156 0.000 0.424 108 L C 1.182 177.951 176.870 -0.167 0.000 1.152 108 L CA 0.392 55.197 54.840 -0.060 0.000 0.974 108 L CB -2.416 39.620 42.059 -0.037 0.000 2.012 108 L HN 0.561 nan 8.230 nan 0.000 0.922 109 G N -0.969 107.739 108.800 -0.152 0.000 2.148 109 G HA2 -0.328 3.726 3.960 0.156 0.000 0.254 109 G HA3 -0.328 3.726 3.960 0.156 0.000 0.254 109 G C 0.593 175.280 174.900 -0.355 0.000 0.981 109 G CA 0.528 45.499 45.100 -0.215 0.000 0.670 109 G HN 0.420 nan 8.290 nan 0.000 0.528 110 L N -2.135 118.845 121.223 -0.405 0.000 2.537 110 L HA 0.491 4.925 4.340 0.156 0.000 0.224 110 L C 0.650 177.019 176.870 -0.835 0.000 1.065 110 L CA 0.227 54.620 54.840 -0.745 0.000 0.860 110 L CB 0.231 41.712 42.059 -0.963 0.000 1.086 110 L HN 0.158 nan 8.230 nan 0.000 0.482 111 F N -0.349 119.472 119.950 -0.214 0.000 2.577 111 F HA 0.656 5.292 4.527 0.182 0.000 0.318 111 F C 0.324 176.036 175.800 -0.147 0.000 1.065 111 F CA -1.094 56.796 58.000 -0.183 0.000 0.929 111 F CB 1.257 40.124 39.000 -0.221 0.000 1.237 111 F HN -0.296 nan 8.300 nan 0.000 0.468 112 A N 2.531 125.401 122.820 0.083 0.000 2.327 112 A HA 0.543 4.956 4.320 0.156 0.000 0.283 112 A C -1.962 175.629 177.584 0.011 0.000 1.127 112 A CA -1.458 50.592 52.037 0.022 0.000 0.810 112 A CB 0.440 19.445 19.000 0.007 0.000 1.066 112 A HN 0.583 nan 8.150 nan 0.000 0.492 113 P HA -0.179 nan 4.420 nan 0.000 0.216 113 P C 1.649 178.937 177.300 -0.020 0.000 1.157 113 P CA 2.146 65.240 63.100 -0.011 0.000 0.880 113 P CB 0.118 31.828 31.700 0.015 0.000 0.791 114 G N -1.387 107.408 108.800 -0.008 0.000 2.448 114 G HA2 -0.178 3.875 3.960 0.156 0.000 0.219 114 G HA3 -0.178 3.875 3.960 0.156 0.000 0.219 114 G C 1.025 175.913 174.900 -0.020 0.000 1.127 114 G CA 1.601 46.696 45.100 -0.009 0.000 0.766 114 G HN 0.430 nan 8.290 nan 0.000 0.552 115 T N -3.283 111.257 114.554 -0.024 0.000 3.170 115 T HA 0.594 5.037 4.350 0.156 0.000 0.288 115 T C 2.001 176.658 174.700 -0.071 0.000 0.992 115 T CA 0.789 62.871 62.100 -0.029 0.000 0.909 115 T CB 0.820 69.690 68.868 0.004 0.000 1.133 115 T HN 0.215 nan 8.240 nan 0.000 0.530 116 A N 1.974 124.710 122.820 -0.141 0.000 2.032 116 A HA -0.101 4.313 4.320 0.156 0.000 0.221 116 A C 2.036 179.297 177.584 -0.539 0.000 1.165 116 A CA 1.206 53.020 52.037 -0.373 0.000 0.645 116 A CB -0.444 18.283 19.000 -0.455 0.000 0.807 116 A HN 0.614 nan 8.150 nan 0.000 0.453 117 Q N -1.072 118.538 119.800 -0.317 0.000 2.155 117 Q HA 0.114 4.547 4.340 0.156 0.000 0.220 117 Q C -0.459 175.449 176.000 -0.153 0.000 0.819 117 Q CA -0.364 55.277 55.803 -0.269 0.000 1.032 117 Q CB 0.320 28.947 28.738 -0.186 0.000 1.151 117 Q HN 0.466 nan 8.270 nan 0.000 0.487 118 N N 1.261 119.890 118.700 -0.118 0.000 2.527 118 N HA 0.014 4.848 4.740 0.156 0.000 0.236 118 N C 0.865 176.353 175.510 -0.036 0.000 0.999 118 N CA 0.171 53.187 53.050 -0.057 0.000 0.935 118 N CB 1.239 39.706 38.487 -0.032 0.000 1.132 118 N HN 0.141 nan 8.380 nan 0.000 0.511 119 T N -0.375 114.160 114.554 -0.031 0.000 2.833 119 T HA -0.096 4.347 4.350 0.156 0.000 0.269 119 T C 1.383 176.093 174.700 0.017 0.000 1.054 119 T CA 1.086 63.184 62.100 -0.004 0.000 1.135 119 T CB -0.129 68.737 68.868 -0.002 0.000 0.869 119 T HN 0.277 nan 8.240 nan 0.000 0.466 120 S N 1.119 116.826 115.700 0.012 0.000 2.607 120 S HA 0.459 5.023 4.470 0.156 0.000 0.224 120 S C 1.969 176.582 174.600 0.022 0.000 0.969 120 S CA 0.334 58.545 58.200 0.019 0.000 0.927 120 S CB -0.198 63.011 63.200 0.014 0.000 0.772 120 S HN 0.771 nan 8.310 nan 0.000 0.533 121 A N 1.246 124.080 122.820 0.023 0.000 2.390 121 A HA 0.308 4.722 4.320 0.156 0.000 0.232 121 A C 0.546 178.156 177.584 0.042 0.000 1.233 121 A CA -0.234 51.819 52.037 0.027 0.000 0.907 121 A CB 0.282 19.293 19.000 0.018 0.000 0.967 121 A HN 0.322 nan 8.150 nan 0.000 0.512 122 N N -0.317 118.419 118.700 0.059 0.000 2.380 122 N HA 0.434 5.268 4.740 0.156 0.000 0.290 122 N C -1.246 174.298 175.510 0.057 0.000 1.236 122 N CA -0.365 52.730 53.050 0.074 0.000 0.780 122 N CB 1.276 39.869 38.487 0.178 0.000 1.438 122 N HN 0.185 nan 8.380 nan 0.000 0.491 123 Q N 1.167 120.987 119.800 0.032 0.000 2.891 123 Q HA 0.469 4.902 4.340 0.156 0.000 0.242 123 Q C -1.674 174.329 176.000 0.006 0.000 0.959 123 Q CA -0.351 55.472 55.803 0.032 0.000 0.707 123 Q CB 1.965 30.725 28.738 0.037 0.000 1.283 123 Q HN 0.335 nan 8.270 nan 0.000 0.480 124 V N 3.007 122.929 119.914 0.013 0.000 2.950 124 V HA 0.564 4.777 4.120 0.156 0.000 0.295 124 V C -1.908 174.195 176.094 0.015 0.000 1.297 124 V CA -0.481 61.807 62.300 -0.020 0.000 0.962 124 V CB 2.138 33.866 31.823 -0.159 0.000 1.081 124 V HN 0.610 nan 8.190 nan 0.000 0.432 125 I N 5.697 126.266 120.570 -0.002 0.000 2.436 125 I HA 0.886 5.149 4.170 0.156 0.000 0.289 125 I C 0.054 176.165 176.117 -0.010 0.000 1.010 125 I CA -0.433 60.878 61.300 0.020 0.000 1.098 125 I CB 1.867 39.886 38.000 0.032 0.000 1.266 125 I HN 0.905 nan 8.210 nan 0.000 0.434 126 A N 5.606 128.440 122.820 0.024 0.000 2.539 126 A HA 0.827 5.241 4.320 0.156 0.000 0.296 126 A C -1.444 176.183 177.584 0.072 0.000 1.073 126 A CA -0.515 51.529 52.037 0.012 0.000 0.700 126 A CB 2.035 21.019 19.000 -0.027 0.000 1.296 126 A HN 0.353 nan 8.150 nan 0.000 0.405 127 V N 2.434 122.432 119.914 0.140 0.000 2.350 127 V HA 0.405 4.619 4.120 0.156 0.000 0.285 127 V C -0.136 175.965 176.094 0.011 0.000 1.014 127 V CA -0.343 62.028 62.300 0.117 0.000 0.831 127 V CB 1.083 33.105 31.823 0.332 0.000 1.000 127 V HN 1.001 nan 8.190 nan 0.000 0.433 128 E N 4.245 124.337 120.200 -0.181 0.000 2.214 128 E HA 0.671 5.115 4.350 0.156 0.000 0.274 128 E C -1.595 174.636 176.600 -0.613 0.000 0.977 128 E CA -0.724 55.562 56.400 -0.189 0.000 0.827 128 E CB 1.806 31.479 29.700 -0.045 0.000 1.130 128 E HN 0.400 nan 8.360 nan 0.000 0.394 129 F N 1.634 121.498 119.950 -0.144 0.000 2.434 129 F HA 0.240 4.854 4.527 0.146 0.000 0.367 129 F C -0.444 175.335 175.800 -0.035 0.000 1.093 129 F CA -0.916 56.879 58.000 -0.340 0.000 1.085 129 F CB 1.421 40.160 39.000 -0.436 0.000 1.322 129 F HN 0.444 nan 8.300 nan 0.000 0.452 130 D N 1.764 122.176 120.400 0.019 0.000 2.349 130 D HA 0.198 4.932 4.640 0.156 0.000 0.232 130 D C 0.826 177.264 176.300 0.229 0.000 1.071 130 D CA -0.160 53.869 54.000 0.047 0.000 0.832 130 D CB 1.554 42.178 40.800 -0.295 0.000 1.086 130 D HN 0.557 nan 8.370 nan 0.000 0.504 131 T N 0.720 115.512 114.554 0.397 0.000 3.069 131 T HA 0.218 4.661 4.350 0.156 0.000 0.252 131 T C 0.378 175.342 174.700 0.440 0.000 1.053 131 T CA -0.361 61.995 62.100 0.427 0.000 0.964 131 T CB -0.150 68.941 68.868 0.373 0.000 1.005 131 T HN 0.218 nan 8.240 nan 0.000 0.532 132 F N 3.011 123.097 119.950 0.227 0.000 2.507 132 F HA 0.520 5.141 4.527 0.156 0.000 0.328 132 F C -0.822 175.022 175.800 0.074 0.000 1.136 132 F CA -1.859 56.156 58.000 0.026 0.000 0.930 132 F CB 1.501 40.504 39.000 0.005 0.000 1.166 132 F HN 0.203 nan 8.300 nan 0.000 0.436 133 Y N 3.536 123.565 120.300 -0.451 0.000 2.768 133 Y HA 0.666 5.308 4.550 0.154 0.000 0.249 133 Y C 0.146 175.774 175.900 -0.454 0.000 1.146 133 Y CA -1.022 56.901 58.100 -0.294 0.000 1.171 133 Y CB -0.893 37.497 38.460 -0.116 0.000 1.249 133 Y HN 0.581 nan 8.280 nan 0.000 0.567 134 A N 1.917 124.153 122.820 -0.973 0.000 2.573 134 A HA 0.012 4.425 4.320 0.156 0.000 0.250 134 A C 1.157 178.549 177.584 -0.319 0.000 1.049 134 A CA 0.024 51.696 52.037 -0.609 0.000 0.767 134 A CB 0.409 19.081 19.000 -0.547 0.000 0.965 134 A HN 0.573 nan 8.150 nan 0.000 0.514 135 Q N 1.663 121.330 119.800 -0.221 0.000 2.364 135 Q HA -0.162 4.271 4.340 0.156 0.000 0.209 135 Q C 0.988 176.885 176.000 -0.172 0.000 0.977 135 Q CA 1.655 57.345 55.803 -0.187 0.000 0.885 135 Q CB -0.067 28.597 28.738 -0.123 0.000 0.941 135 Q HN 1.013 nan 8.270 nan 0.000 0.464 136 D N -1.348 118.968 120.400 -0.139 0.000 2.271 136 D HA -0.022 4.711 4.640 0.156 0.000 0.206 136 D C 1.606 177.847 176.300 -0.098 0.000 0.967 136 D CA 0.720 54.663 54.000 -0.096 0.000 0.867 136 D CB -0.068 40.697 40.800 -0.057 0.000 0.960 136 D HN -0.003 nan 8.370 nan 0.000 0.509 137 S N -0.813 114.816 115.700 -0.118 0.000 2.641 137 S HA 0.111 4.674 4.470 0.156 0.000 0.239 137 S C 0.632 175.034 174.600 -0.331 0.000 1.081 137 S CA -0.385 57.757 58.200 -0.097 0.000 0.904 137 S CB -0.125 63.102 63.200 0.046 0.000 0.803 137 S HN 0.109 nan 8.310 nan 0.000 0.510 138 N N 2.544 120.954 118.700 -0.483 0.000 3.271 138 N HA 0.095 4.928 4.740 0.156 0.000 0.303 138 N C 0.731 175.521 175.510 -1.200 0.000 1.415 138 N CA 0.325 52.688 53.050 -1.145 0.000 1.159 138 N CB 0.996 39.173 38.487 -0.517 0.000 1.432 138 N HN 0.539 nan 8.380 nan 0.000 0.521 139 T N -2.189 111.782 114.554 -0.972 0.000 2.849 139 T HA -0.157 4.286 4.350 0.156 0.000 0.270 139 T C 1.599 176.099 174.700 -0.334 0.000 1.066 139 T CA 0.767 62.589 62.100 -0.463 0.000 1.130 139 T CB -0.405 68.353 68.868 -0.183 0.000 0.864 139 T HN 0.643 nan 8.240 nan 0.000 0.481 140 W N 1.389 122.667 121.300 -0.038 0.000 2.678 140 W HA 0.413 5.168 4.660 0.159 0.000 0.256 140 W C -0.235 176.230 176.519 -0.090 0.000 1.280 140 W CA -0.678 56.627 57.345 -0.066 0.000 1.345 140 W CB -0.420 28.993 29.460 -0.077 0.000 1.118 140 W HN -0.055 nan 8.180 nan 0.000 0.629 141 D N 2.536 122.740 120.400 -0.327 0.000 2.329 141 D HA 0.180 4.914 4.640 0.156 0.000 0.246 141 D C -1.849 174.268 176.300 -0.305 0.000 1.111 141 D CA -1.802 52.077 54.000 -0.202 0.000 0.941 141 D CB 0.761 41.496 40.800 -0.108 0.000 1.169 141 D HN -0.145 nan 8.370 nan 0.000 0.441 142 P HA 0.100 nan 4.420 nan 0.000 0.276 142 P C -0.191 176.692 177.300 -0.696 0.000 1.252 142 P CA -0.459 62.247 63.100 -0.656 0.000 0.802 142 P CB 0.650 31.758 31.700 -0.988 0.000 1.035 143 N N 0.810 119.132 118.700 -0.630 0.000 3.259 143 N HA 0.144 4.977 4.740 0.156 0.000 0.308 143 N C -1.235 173.950 175.510 -0.543 0.000 1.334 143 N CA -0.267 52.580 53.050 -0.338 0.000 1.202 143 N CB -1.224 37.217 38.487 -0.076 0.000 1.485 143 N HN 0.306 nan 8.380 nan 0.000 0.549 144 Y N -3.071 116.726 120.300 -0.839 0.000 2.765 144 Y HA 0.457 5.101 4.550 0.155 0.000 0.350 144 Y C -3.115 172.358 175.900 -0.711 0.000 1.196 144 Y CA -2.350 55.069 58.100 -1.136 0.000 1.119 144 Y CB -0.024 38.196 38.460 -0.401 0.000 1.368 144 Y HN -0.091 nan 8.280 nan 0.000 0.463 145 P HA 0.172 nan 4.420 nan 0.000 0.269 145 P C -0.886 176.712 177.300 0.496 0.000 1.209 145 P CA 0.916 64.158 63.100 0.237 0.000 0.776 145 P CB 0.683 32.494 31.700 0.185 0.000 0.876 146 H N 0.275 119.627 119.070 0.470 0.000 3.014 146 H HA 0.498 5.149 4.556 0.157 0.000 0.337 146 H C -1.199 174.232 175.328 0.171 0.000 1.320 146 H CA -1.057 55.220 56.048 0.380 0.000 1.128 146 H CB 0.529 30.438 29.762 0.244 0.000 1.862 146 H HN 0.204 nan 8.280 nan 0.000 0.536 147 I N 1.050 121.658 120.570 0.063 0.000 2.359 147 I HA 0.522 4.786 4.170 0.156 0.000 0.294 147 I C 0.504 176.574 176.117 -0.078 0.000 0.987 147 I CA -0.333 60.763 61.300 -0.340 0.000 1.225 147 I CB 1.808 39.537 38.000 -0.453 0.000 1.366 147 I HN 0.762 nan 8.210 nan 0.000 0.466 148 G N 6.329 115.050 108.800 -0.132 0.000 2.563 148 G HA2 0.742 4.795 3.960 0.156 0.000 0.302 148 G HA3 0.742 4.795 3.960 0.156 0.000 0.302 148 G C -1.126 173.732 174.900 -0.070 0.000 1.301 148 G CA -0.519 44.578 45.100 -0.005 0.000 0.965 148 G HN 0.446 nan 8.290 nan 0.000 0.480 149 I N 1.494 122.026 120.570 -0.064 0.000 2.339 149 I HA 0.258 4.522 4.170 0.156 0.000 0.290 149 I C -1.021 175.038 176.117 -0.097 0.000 0.994 149 I CA -0.714 60.547 61.300 -0.066 0.000 1.191 149 I CB 1.861 39.810 38.000 -0.085 0.000 1.343 149 I HN 0.220 nan 8.210 nan 0.000 0.458 150 D N 6.522 126.904 120.400 -0.030 0.000 2.308 150 D HA 0.392 5.125 4.640 0.156 0.000 0.242 150 D C -0.635 175.680 176.300 0.026 0.000 1.059 150 D CA -0.140 53.857 54.000 -0.005 0.000 0.830 150 D CB 2.543 43.395 40.800 0.087 0.000 1.161 150 D HN 0.025 nan 8.370 nan 0.000 0.494 151 V N 3.940 123.854 119.914 -0.000 0.000 2.340 151 V HA 0.203 4.417 4.120 0.156 0.000 0.277 151 V C 0.132 176.264 176.094 0.062 0.000 1.017 151 V CA -0.825 61.502 62.300 0.046 0.000 0.820 151 V CB 0.744 32.600 31.823 0.055 0.000 1.028 151 V HN 0.534 nan 8.190 nan 0.000 0.436 152 N N 1.585 120.365 118.700 0.133 0.000 2.753 152 N HA -0.179 4.655 4.740 0.156 0.000 0.251 152 N C 0.032 175.604 175.510 0.103 0.000 1.097 152 N CA 1.634 54.784 53.050 0.166 0.000 0.786 152 N CB -0.775 37.762 38.487 0.083 0.000 1.137 152 N HN 0.817 nan 8.380 nan 0.000 0.566 153 S N -1.128 114.541 115.700 -0.052 0.000 2.537 153 S HA 0.513 5.077 4.470 0.156 0.000 0.271 153 S C 0.407 174.498 174.600 -0.848 0.000 1.148 153 S CA -0.691 57.182 58.200 -0.545 0.000 0.868 153 S CB 1.050 64.064 63.200 -0.310 0.000 1.115 153 S HN 0.016 nan 8.310 nan 0.000 0.461 154 I N 2.923 122.670 120.570 -1.372 0.000 2.830 154 I HA 0.243 4.506 4.170 0.156 0.000 0.263 154 I C 1.183 176.944 176.117 -0.594 0.000 1.230 154 I CA 0.747 61.428 61.300 -1.031 0.000 1.480 154 I CB -0.257 36.953 38.000 -1.317 0.000 1.095 154 I HN 0.635 nan 8.210 nan 0.000 0.455 155 R N 1.059 121.289 120.500 -0.450 0.000 2.248 155 R HA 0.222 4.656 4.340 0.156 0.000 0.337 155 R C -0.143 176.084 176.300 -0.121 0.000 1.106 155 R CA -0.118 55.896 56.100 -0.143 0.000 0.959 155 R CB 0.213 30.474 30.300 -0.065 0.000 1.075 155 R HN 0.197 nan 8.270 nan 0.000 0.480 156 S N 2.656 118.319 115.700 -0.062 0.000 2.558 156 S HA -0.074 4.489 4.470 0.156 0.000 0.291 156 S C 1.749 176.278 174.600 -0.119 0.000 1.306 156 S CA -0.193 57.960 58.200 -0.079 0.000 1.056 156 S CB 1.240 64.423 63.200 -0.028 0.000 0.836 156 S HN 0.623 nan 8.310 nan 0.000 0.504 157 V N -0.129 119.660 119.914 -0.208 0.000 2.809 157 V HA 0.096 4.310 4.120 0.156 0.000 0.256 157 V C 0.541 176.500 176.094 -0.225 0.000 1.080 157 V CA 1.207 63.340 62.300 -0.278 0.000 1.102 157 V CB -1.287 30.169 31.823 -0.612 0.000 0.705 157 V HN 0.925 nan 8.190 nan 0.000 0.475 158 K N 0.146 120.432 120.400 -0.189 0.000 2.598 158 K HA 0.570 4.983 4.320 0.156 0.000 0.271 158 K C -1.016 175.566 176.600 -0.031 0.000 0.947 158 K CA 0.002 56.242 56.287 -0.078 0.000 0.854 158 K CB 1.757 34.237 32.500 -0.034 0.000 1.401 158 K HN 0.299 nan 8.250 nan 0.000 0.415 159 T N -1.756 112.808 114.554 0.017 0.000 2.883 159 T HA 0.744 5.188 4.350 0.156 0.000 0.296 159 T C -0.359 174.420 174.700 0.132 0.000 1.117 159 T CA -0.558 61.585 62.100 0.072 0.000 1.006 159 T CB 1.603 70.481 68.868 0.016 0.000 1.191 159 T HN 0.949 nan 8.240 nan 0.000 0.508 160 V N -1.437 118.592 119.914 0.191 0.000 2.925 160 V HA 0.711 4.925 4.120 0.156 0.000 0.311 160 V C -0.253 176.022 176.094 0.301 0.000 1.104 160 V CA -1.424 61.002 62.300 0.210 0.000 0.954 160 V CB 1.672 33.605 31.823 0.184 0.000 1.022 160 V HN 1.217 nan 8.190 nan 0.000 0.427 161 K N 1.694 122.226 120.400 0.221 0.000 2.382 161 K HA 0.304 4.717 4.320 0.156 0.000 0.275 161 K C -1.204 175.597 176.600 0.336 0.000 1.009 161 K CA -0.096 56.289 56.287 0.165 0.000 0.970 161 K CB 0.616 33.005 32.500 -0.185 0.000 0.934 161 K HN 0.839 nan 8.250 nan 0.000 0.479 162 W N 3.525 124.868 121.300 0.070 0.000 3.033 162 W HA 0.322 5.078 4.660 0.160 0.000 0.336 162 W C -1.667 174.858 176.519 0.011 0.000 1.173 162 W CA -0.861 56.402 57.345 -0.136 0.000 1.185 162 W CB 1.437 30.776 29.460 -0.201 0.000 1.425 162 W HN 0.477 nan 8.180 nan 0.000 0.536 163 D N 3.588 123.652 120.400 -0.560 0.000 2.256 163 D HA 0.262 4.996 4.640 0.156 0.000 0.240 163 D C -0.756 174.967 176.300 -0.963 0.000 1.062 163 D CA -0.543 53.175 54.000 -0.469 0.000 0.832 163 D CB 1.339 42.106 40.800 -0.055 0.000 1.135 163 D HN 0.480 nan 8.370 nan 0.000 0.484 164 R N 3.691 123.727 120.500 -0.774 0.000 2.265 164 R HA 0.359 4.793 4.340 0.156 0.000 0.314 164 R C -0.407 175.706 176.300 -0.311 0.000 1.053 164 R CA -0.353 55.353 56.100 -0.656 0.000 0.931 164 R CB 0.533 30.625 30.300 -0.346 0.000 1.024 164 R HN 0.364 nan 8.270 nan 0.000 0.457 165 R N 3.380 123.755 120.500 -0.210 0.000 2.388 165 R HA 0.108 4.542 4.340 0.156 0.000 0.314 165 R C -1.213 175.036 176.300 -0.084 0.000 0.959 165 R CA -0.815 55.145 56.100 -0.232 0.000 0.851 165 R CB 1.527 31.501 30.300 -0.543 0.000 1.168 165 R HN 0.672 nan 8.270 nan 0.000 0.472 166 D N 1.027 121.391 120.400 -0.060 0.000 2.450 166 D HA 0.112 4.846 4.640 0.156 0.000 0.247 166 D C 1.237 177.537 176.300 0.001 0.000 1.162 166 D CA 1.917 55.911 54.000 -0.009 0.000 0.879 166 D CB 0.610 41.402 40.800 -0.013 0.000 1.163 166 D HN 0.739 nan 8.370 nan 0.000 0.472 167 G N 2.778 111.600 108.800 0.036 0.000 2.189 167 G HA2 -0.325 3.729 3.960 0.156 0.000 0.267 167 G HA3 -0.325 3.729 3.960 0.156 0.000 0.267 167 G C 0.176 175.102 174.900 0.043 0.000 0.975 167 G CA 0.245 45.369 45.100 0.041 0.000 0.644 167 G HN 0.584 nan 8.290 nan 0.000 0.537 168 Q N 0.719 120.547 119.800 0.046 0.000 2.271 168 Q HA 0.533 4.967 4.340 0.156 0.000 0.258 168 Q C 0.419 176.501 176.000 0.136 0.000 0.936 168 Q CA 0.047 55.888 55.803 0.063 0.000 0.909 168 Q CB 1.601 30.325 28.738 -0.024 0.000 1.253 168 Q HN 0.546 nan 8.270 nan 0.000 0.440 169 S N 1.957 117.717 115.700 0.099 0.000 2.565 169 S HA 0.411 4.974 4.470 0.156 0.000 0.276 169 S C -0.435 174.150 174.600 -0.025 0.000 1.326 169 S CA -0.770 57.437 58.200 0.012 0.000 1.045 169 S CB 0.692 63.896 63.200 0.007 0.000 0.918 169 S HN 0.486 nan 8.310 nan 0.000 0.505 170 L N 2.988 123.988 121.223 -0.372 0.000 2.313 170 L HA 0.509 4.943 4.340 0.156 0.000 0.283 170 L C -0.617 175.957 176.870 -0.494 0.000 1.013 170 L CA -0.350 54.150 54.840 -0.566 0.000 0.816 170 L CB 1.259 42.755 42.059 -0.939 0.000 1.236 170 L HN 0.754 nan 8.230 nan 0.000 0.419 171 N N 3.807 122.319 118.700 -0.314 0.000 2.438 171 N HA 0.528 5.362 4.740 0.156 0.000 0.282 171 N C -1.388 173.938 175.510 -0.307 0.000 1.037 171 N CA -0.279 52.621 53.050 -0.250 0.000 0.942 171 N CB 2.189 40.601 38.487 -0.126 0.000 1.136 171 N HN 0.352 nan 8.380 nan 0.000 0.481 172 V N 2.828 122.467 119.914 -0.458 0.000 2.656 172 V HA 0.449 4.663 4.120 0.156 0.000 0.307 172 V C -0.590 175.238 176.094 -0.442 0.000 1.051 172 V CA -0.850 61.140 62.300 -0.516 0.000 0.893 172 V CB 2.145 33.386 31.823 -0.971 0.000 0.999 172 V HN 0.432 nan 8.190 nan 0.000 0.426 173 L N 5.422 126.529 121.223 -0.193 0.000 2.349 173 L HA 0.773 5.207 4.340 0.156 0.000 0.278 173 L C -0.818 176.059 176.870 0.012 0.000 0.996 173 L CA -0.102 54.690 54.840 -0.079 0.000 0.825 173 L CB 1.842 43.879 42.059 -0.037 0.000 1.243 173 L HN 0.459 nan 8.230 nan 0.000 0.412 174 V N 3.805 123.772 119.914 0.089 0.000 2.417 174 V HA 0.776 4.990 4.120 0.156 0.000 0.291 174 V C 0.040 176.231 176.094 0.161 0.000 1.024 174 V CA -0.167 62.250 62.300 0.195 0.000 0.861 174 V CB 1.799 33.831 31.823 0.349 0.000 0.985 174 V HN 0.902 nan 8.190 nan 0.000 0.436 175 T N 1.600 116.200 114.554 0.076 0.000 2.906 175 T HA 0.789 5.233 4.350 0.156 0.000 0.295 175 T C -1.224 173.381 174.700 -0.158 0.000 1.061 175 T CA -0.636 61.420 62.100 -0.074 0.000 1.000 175 T CB 2.187 71.007 68.868 -0.080 0.000 1.103 175 T HN 0.400 nan 8.240 nan 0.000 0.486 176 F N 2.444 122.016 119.950 -0.629 0.000 2.539 176 F HA 0.631 5.255 4.527 0.161 0.000 0.318 176 F C -1.057 174.513 175.800 -0.383 0.000 1.135 176 F CA -1.070 56.577 58.000 -0.588 0.000 0.915 176 F CB 1.889 40.251 39.000 -1.064 0.000 1.176 176 F HN 0.728 nan 8.300 nan 0.000 0.440 177 N N 8.079 126.203 118.700 -0.960 0.000 2.476 177 N HA 0.386 5.220 4.740 0.156 0.000 0.257 177 N C -2.186 172.749 175.510 -0.959 0.000 0.970 177 N CA -2.625 50.015 53.050 -0.683 0.000 0.938 177 N CB 2.164 40.408 38.487 -0.405 0.000 1.144 177 N HN 0.331 nan 8.380 nan 0.000 0.500 178 P HA -0.096 nan 4.420 nan 0.000 0.223 178 P C 1.145 178.295 177.300 -0.250 0.000 1.151 178 P CA 0.692 63.543 63.100 -0.415 0.000 0.787 178 P CB 0.539 32.195 31.700 -0.074 0.000 0.788 179 S N 0.188 115.751 115.700 -0.228 0.000 2.368 179 S HA -0.092 4.471 4.470 0.156 0.000 0.224 179 S C 1.884 176.394 174.600 -0.151 0.000 1.029 179 S CA 2.245 60.358 58.200 -0.144 0.000 0.988 179 S CB -1.029 62.098 63.200 -0.121 0.000 0.838 179 S HN 0.366 nan 8.310 nan 0.000 0.462 180 T N -2.248 112.181 114.554 -0.208 0.000 3.022 180 T HA 0.362 4.806 4.350 0.156 0.000 0.250 180 T C 0.733 175.317 174.700 -0.193 0.000 1.060 180 T CA 0.031 62.026 62.100 -0.174 0.000 1.013 180 T CB -0.248 68.521 68.868 -0.164 0.000 0.982 180 T HN 0.480 nan 8.240 nan 0.000 0.508 181 R N 0.490 120.804 120.500 -0.311 0.000 3.875 181 R HA -0.111 4.323 4.340 0.156 0.000 0.321 181 R C -1.163 175.050 176.300 -0.145 0.000 1.196 181 R CA 0.431 56.385 56.100 -0.243 0.000 0.868 181 R CB -2.240 28.049 30.300 -0.018 0.000 1.333 181 R HN 0.399 nan 8.270 nan 0.000 0.522 182 N N 0.824 119.361 118.700 -0.271 0.000 2.472 182 N HA 0.263 5.097 4.740 0.156 0.000 0.277 182 N C -0.731 174.786 175.510 0.011 0.000 1.081 182 N CA -0.395 52.600 53.050 -0.093 0.000 0.973 182 N CB 1.085 39.511 38.487 -0.102 0.000 1.105 182 N HN 0.096 nan 8.380 nan 0.000 0.470 183 L N 2.853 124.212 121.223 0.226 0.000 2.262 183 L HA 0.444 4.878 4.340 0.156 0.000 0.288 183 L C -0.906 176.076 176.870 0.187 0.000 1.035 183 L CA -0.305 54.720 54.840 0.309 0.000 0.820 183 L CB 0.434 42.724 42.059 0.385 0.000 1.204 183 L HN 0.414 nan 8.230 nan 0.000 0.424 184 D N 4.178 124.650 120.400 0.120 0.000 2.185 184 D HA 0.540 5.273 4.640 0.156 0.000 0.247 184 D C -0.916 175.454 176.300 0.117 0.000 1.027 184 D CA -0.100 53.956 54.000 0.095 0.000 0.861 184 D CB 2.590 43.412 40.800 0.038 0.000 1.202 184 D HN 0.265 nan 8.370 nan 0.000 0.453 185 V N 1.700 121.683 119.914 0.115 0.000 2.531 185 V HA 0.419 4.633 4.120 0.156 0.000 0.301 185 V C -0.449 175.705 176.094 0.100 0.000 1.034 185 V CA -0.856 61.519 62.300 0.125 0.000 0.865 185 V CB 2.277 34.182 31.823 0.137 0.000 0.995 185 V HN 0.309 nan 8.190 nan 0.000 0.424 186 V N 4.543 124.504 119.914 0.078 0.000 2.577 186 V HA 0.957 5.170 4.120 0.156 0.000 0.303 186 V C -0.229 175.898 176.094 0.054 0.000 1.042 186 V CA -0.015 62.326 62.300 0.067 0.000 0.872 186 V CB 1.656 33.498 31.823 0.032 0.000 0.998 186 V HN 1.164 nan 8.190 nan 0.000 0.423 187 A N 4.457 127.343 122.820 0.110 0.000 2.386 187 A HA 0.966 5.379 4.320 0.156 0.000 0.311 187 A C -0.340 177.304 177.584 0.100 0.000 1.068 187 A CA -0.512 51.568 52.037 0.072 0.000 0.743 187 A CB 2.198 21.279 19.000 0.136 0.000 1.258 187 A HN 0.857 nan 8.150 nan 0.000 0.429 188 T N 0.833 115.368 114.554 -0.030 0.000 2.900 188 T HA 0.567 5.010 4.350 0.156 0.000 0.303 188 T C -1.113 173.534 174.700 -0.089 0.000 1.142 188 T CA -0.175 61.918 62.100 -0.013 0.000 1.007 188 T CB 0.909 69.775 68.868 -0.004 0.000 1.156 188 T HN 0.469 nan 8.240 nan 0.000 0.490 189 Y N 0.174 120.548 120.300 0.124 0.000 2.519 189 Y HA 0.298 4.942 4.550 0.157 0.000 0.324 189 Y C 1.970 177.891 175.900 0.036 0.000 1.214 189 Y CA -0.620 57.531 58.100 0.086 0.000 1.260 189 Y CB 1.275 39.806 38.460 0.119 0.000 1.311 189 Y HN 0.645 nan 8.280 nan 0.000 0.505 190 S N 0.151 115.984 115.700 0.222 0.000 2.469 190 S HA -0.150 4.414 4.470 0.156 0.000 0.238 190 S C 0.899 175.548 174.600 0.082 0.000 0.998 190 S CA 1.315 59.582 58.200 0.110 0.000 0.957 190 S CB -0.359 62.890 63.200 0.082 0.000 0.764 190 S HN 0.718 nan 8.310 nan 0.000 0.514 191 D N -0.139 120.319 120.400 0.097 0.000 2.328 191 D HA 0.230 4.964 4.640 0.156 0.000 0.221 191 D C 1.206 177.536 176.300 0.050 0.000 1.072 191 D CA 0.620 54.653 54.000 0.055 0.000 0.850 191 D CB -0.457 40.364 40.800 0.035 0.000 0.922 191 D HN 0.327 nan 8.370 nan 0.000 0.516 192 G N -0.238 108.602 108.800 0.066 0.000 2.175 192 G HA2 -0.269 3.784 3.960 0.156 0.000 0.244 192 G HA3 -0.269 3.784 3.960 0.156 0.000 0.244 192 G C 0.431 175.343 174.900 0.021 0.000 0.982 192 G CA 0.217 45.339 45.100 0.036 0.000 0.641 192 G HN 0.431 nan 8.290 nan 0.000 0.527 193 T N 1.332 115.921 114.554 0.058 0.000 2.902 193 T HA 0.417 4.861 4.350 0.156 0.000 0.301 193 T C 0.482 175.108 174.700 -0.123 0.000 1.012 193 T CA 0.686 62.777 62.100 -0.014 0.000 1.151 193 T CB 1.119 70.057 68.868 0.116 0.000 0.946 193 T HN 0.629 nan 8.240 nan 0.000 0.542 194 R N 2.210 122.525 120.500 -0.310 0.000 2.750 194 R HA 0.526 4.959 4.340 0.156 0.000 0.281 194 R C -1.704 174.288 176.300 -0.513 0.000 0.972 194 R CA -0.746 55.187 56.100 -0.279 0.000 0.912 194 R CB 1.190 31.424 30.300 -0.109 0.000 1.187 194 R HN 0.616 nan 8.270 nan 0.000 0.464 195 Y N 0.878 121.236 120.300 0.098 0.000 2.477 195 Y HA 0.424 5.069 4.550 0.158 0.000 0.347 195 Y C -0.531 175.413 175.900 0.073 0.000 0.981 195 Y CA -0.798 57.371 58.100 0.115 0.000 1.033 195 Y CB 2.617 41.182 38.460 0.175 0.000 1.245 195 Y HN 0.485 nan 8.280 nan 0.000 0.455 196 E N 1.640 121.959 120.200 0.199 0.000 2.308 196 E HA 0.678 5.121 4.350 0.156 0.000 0.275 196 E C -1.771 174.902 176.600 0.122 0.000 0.890 196 E CA -0.952 55.526 56.400 0.129 0.000 0.754 196 E CB 3.406 33.154 29.700 0.080 0.000 1.207 196 E HN 0.357 nan 8.360 nan 0.000 0.426 197 V N 1.430 121.408 119.914 0.107 0.000 2.969 197 V HA 0.661 4.875 4.120 0.156 0.000 0.304 197 V C -1.655 174.505 176.094 0.111 0.000 1.192 197 V CA -0.211 62.151 62.300 0.103 0.000 0.962 197 V CB 2.372 34.250 31.823 0.091 0.000 1.045 197 V HN 0.708 nan 8.190 nan 0.000 0.428 198 S N 4.615 120.391 115.700 0.126 0.000 2.569 198 S HA 0.797 5.360 4.470 0.156 0.000 0.280 198 S C -1.803 172.938 174.600 0.235 0.000 1.111 198 S CA -0.494 57.795 58.200 0.148 0.000 0.887 198 S CB 1.923 65.179 63.200 0.094 0.000 1.095 198 S HN 0.924 nan 8.310 nan 0.000 0.476 199 Y N 0.895 121.237 120.300 0.071 0.000 2.513 199 Y HA 0.414 5.058 4.550 0.156 0.000 0.340 199 Y C -0.976 174.975 175.900 0.085 0.000 1.055 199 Y CA -0.538 57.604 58.100 0.071 0.000 1.020 199 Y CB 1.291 39.797 38.460 0.078 0.000 1.301 199 Y HN 0.717 nan 8.280 nan 0.000 0.453 200 E N 4.878 124.767 120.200 -0.519 0.000 2.167 200 E HA 0.538 4.982 4.350 0.156 0.000 0.284 200 E C -1.923 174.390 176.600 -0.479 0.000 1.016 200 E CA -0.530 55.659 56.400 -0.351 0.000 0.817 200 E CB 1.563 31.098 29.700 -0.274 0.000 1.080 200 E HN 0.503 nan 8.360 nan 0.000 0.397 201 V N 4.406 124.279 119.914 -0.068 0.000 2.851 201 V HA 0.201 4.414 4.120 0.156 0.000 0.307 201 V C -1.586 174.577 176.094 0.115 0.000 1.129 201 V CA -0.884 61.429 62.300 0.021 0.000 0.932 201 V CB 2.134 34.076 31.823 0.198 0.000 1.024 201 V HN 0.761 nan 8.190 nan 0.000 0.426 202 D N 4.549 124.969 120.400 0.033 0.000 2.393 202 D HA 0.195 4.928 4.640 0.156 0.000 0.232 202 D C 1.200 177.456 176.300 -0.073 0.000 1.192 202 D CA 0.378 54.383 54.000 0.008 0.000 0.882 202 D CB 1.699 42.465 40.800 -0.057 0.000 1.038 202 D HN 0.618 nan 8.370 nan 0.000 0.499 203 V N 3.059 122.903 119.914 -0.117 0.000 2.720 203 V HA -0.181 4.032 4.120 0.156 0.000 0.256 203 V C 1.960 177.877 176.094 -0.295 0.000 1.082 203 V CA 1.091 63.271 62.300 -0.200 0.000 1.101 203 V CB -0.645 30.998 31.823 -0.301 0.000 0.693 203 V HN 0.386 nan 8.190 nan 0.000 0.479 204 R N 1.997 122.168 120.500 -0.547 0.000 2.189 204 R HA -0.049 4.385 4.340 0.156 0.000 0.223 204 R C 2.436 178.391 176.300 -0.574 0.000 1.092 204 R CA 1.478 56.896 56.100 -1.138 0.000 0.989 204 R CB -0.488 28.984 30.300 -1.379 0.000 0.876 204 R HN 0.804 nan 8.270 nan 0.000 0.457 205 S N -0.727 114.802 115.700 -0.285 0.000 2.548 205 S HA 0.038 4.602 4.470 0.156 0.000 0.215 205 S C 1.656 176.234 174.600 -0.037 0.000 0.976 205 S CA 0.204 58.328 58.200 -0.128 0.000 0.908 205 S CB 0.778 63.926 63.200 -0.087 0.000 0.781 205 S HN 0.163 nan 8.310 nan 0.000 0.519 206 V N -0.059 119.839 119.914 -0.027 0.000 3.359 206 V HA 0.525 4.739 4.120 0.156 0.000 0.245 206 V C -0.098 176.040 176.094 0.074 0.000 1.247 206 V CA 0.143 62.460 62.300 0.029 0.000 1.145 206 V CB 0.301 32.141 31.823 0.028 0.000 0.906 206 V HN 0.466 nan 8.190 nan 0.000 0.464 207 L N 2.096 123.389 121.223 0.116 0.000 2.323 207 L HA 0.585 5.019 4.340 0.156 0.000 0.265 207 L C -2.415 174.701 176.870 0.410 0.000 1.012 207 L CA -2.068 52.890 54.840 0.197 0.000 0.820 207 L CB 2.309 44.460 42.059 0.153 0.000 1.334 207 L HN 0.026 nan 8.230 nan 0.000 0.427 208 P HA 0.113 nan 4.420 nan 0.000 0.274 208 P C -0.191 177.176 177.300 0.111 0.000 1.256 208 P CA -0.285 62.966 63.100 0.252 0.000 0.795 208 P CB 0.855 32.633 31.700 0.130 0.000 1.038 209 E N -0.419 119.556 120.200 -0.376 0.000 2.118 209 E HA -0.143 4.300 4.350 0.156 0.000 0.195 209 E C -0.114 176.294 176.600 -0.320 0.000 0.992 209 E CA 1.459 57.354 56.400 -0.843 0.000 0.804 209 E CB -0.093 29.129 29.700 -0.798 0.000 0.741 209 E HN 0.471 nan 8.360 nan 0.000 0.458 210 W N 0.483 121.706 121.300 -0.128 0.000 2.529 210 W HA 0.392 5.141 4.660 0.148 0.000 0.321 210 W C -0.331 176.161 176.519 -0.045 0.000 1.047 210 W CA -0.782 56.521 57.345 -0.069 0.000 1.216 210 W CB 1.321 30.694 29.460 -0.145 0.000 1.357 210 W HN -0.254 nan 8.180 nan 0.000 0.489 211 V N 0.166 120.198 119.914 0.197 0.000 3.167 211 V HA 0.703 4.917 4.120 0.156 0.000 0.310 211 V C -0.706 175.402 176.094 0.024 0.000 1.207 211 V CA -1.845 60.496 62.300 0.068 0.000 1.059 211 V CB 2.145 33.967 31.823 -0.002 0.000 1.079 211 V HN 0.568 nan 8.190 nan 0.000 0.446 212 R N -0.183 120.268 120.500 -0.082 0.000 2.803 212 R HA 0.868 5.301 4.340 0.156 0.000 0.276 212 R C -1.567 174.543 176.300 -0.316 0.000 0.978 212 R CA -0.705 55.317 56.100 -0.131 0.000 0.939 212 R CB 2.339 32.562 30.300 -0.128 0.000 1.179 212 R HN 0.704 nan 8.270 nan 0.000 0.472 213 V N 1.106 120.838 119.914 -0.304 0.000 2.769 213 V HA 0.924 5.138 4.120 0.156 0.000 0.312 213 V C -0.268 175.578 176.094 -0.413 0.000 1.061 213 V CA 0.051 62.065 62.300 -0.477 0.000 0.931 213 V CB 1.806 33.410 31.823 -0.364 0.000 1.010 213 V HN 0.984 nan 8.190 nan 0.000 0.433 214 G N 3.875 112.137 108.800 -0.895 0.000 2.435 214 G HA2 0.519 4.573 3.960 0.156 0.000 0.296 214 G HA3 0.519 4.573 3.960 0.156 0.000 0.296 214 G C -1.997 172.299 174.900 -1.006 0.000 1.240 214 G CA -0.521 44.122 45.100 -0.762 0.000 0.872 214 G HN 0.577 nan 8.290 nan 0.000 0.480 215 F N -0.149 119.642 119.950 -0.264 0.000 2.588 215 F HA 0.839 5.423 4.527 0.094 0.000 0.314 215 F C 0.400 176.232 175.800 0.052 0.000 1.069 215 F CA -0.722 57.218 58.000 -0.100 0.000 0.931 215 F CB 2.696 41.479 39.000 -0.362 0.000 1.260 215 F HN 0.540 nan 8.300 nan 0.000 0.465 216 S N 0.957 116.719 115.700 0.103 0.000 2.546 216 S HA 0.945 5.509 4.470 0.156 0.000 0.274 216 S C -1.452 173.046 174.600 -0.170 0.000 1.121 216 S CA -0.258 57.871 58.200 -0.119 0.000 0.887 216 S CB 1.557 64.492 63.200 -0.441 0.000 1.094 216 S HN 1.090 nan 8.310 nan 0.000 0.474 217 A N 1.623 124.304 122.820 -0.231 0.000 2.606 217 A HA 1.007 5.421 4.320 0.156 0.000 0.293 217 A C -0.958 176.419 177.584 -0.345 0.000 1.082 217 A CA -0.175 51.620 52.037 -0.403 0.000 0.685 217 A CB 1.159 19.783 19.000 -0.626 0.000 1.284 217 A HN 1.794 nan 8.150 nan 0.000 0.408 218 A N -0.135 122.458 122.820 -0.379 0.000 2.610 218 A HA 0.889 5.302 4.320 0.156 0.000 0.291 218 A C -0.742 176.827 177.584 -0.026 0.000 1.086 218 A CA -0.232 51.713 52.037 -0.154 0.000 0.677 218 A CB 1.280 20.226 19.000 -0.090 0.000 1.278 218 A HN 1.551 nan 8.150 nan 0.000 0.414 219 S N -0.642 115.088 115.700 0.050 0.000 2.575 219 S HA 0.676 5.240 4.470 0.156 0.000 0.278 219 S C 0.527 175.149 174.600 0.036 0.000 1.139 219 S CA -0.008 58.254 58.200 0.103 0.000 0.954 219 S CB 1.741 65.063 63.200 0.203 0.000 1.054 219 S HN 1.446 nan 8.310 nan 0.000 0.483 220 G N 1.205 109.990 108.800 -0.025 0.000 3.380 220 G HA2 0.246 4.300 3.960 0.156 0.000 0.188 220 G HA3 0.246 4.300 3.960 0.156 0.000 0.188 220 G C 0.569 175.457 174.900 -0.020 0.000 1.892 220 G CA -0.104 44.972 45.100 -0.039 0.000 0.912 220 G HN 0.655 nan 8.290 nan 0.000 0.609 221 E N -0.196 119.959 120.200 -0.076 0.000 2.208 221 E HA 0.037 4.480 4.350 0.156 0.000 0.193 221 E C 0.632 177.228 176.600 -0.007 0.000 0.988 221 E CA 0.512 56.898 56.400 -0.022 0.000 0.828 221 E CB 0.201 29.874 29.700 -0.044 0.000 0.763 221 E HN 0.222 nan 8.360 nan 0.000 0.478 222 Q N -0.725 118.965 119.800 -0.183 0.000 2.204 222 Q HA 0.381 4.815 4.340 0.156 0.000 0.254 222 Q C -1.124 174.784 176.000 -0.152 0.000 0.981 222 Q CA -0.517 55.104 55.803 -0.304 0.000 0.897 222 Q CB 1.173 29.675 28.738 -0.394 0.000 1.273 222 Q HN 0.074 nan 8.270 nan 0.000 0.464 223 Y N -2.316 117.954 120.300 -0.050 0.000 2.670 223 Y HA 0.703 5.345 4.550 0.153 0.000 0.334 223 Y C -1.231 174.659 175.900 -0.017 0.000 1.185 223 Y CA -1.284 56.809 58.100 -0.012 0.000 1.053 223 Y CB 1.319 39.776 38.460 -0.006 0.000 1.298 223 Y HN 0.597 nan 8.280 nan 0.000 0.459 224 Q N -0.586 119.314 119.800 0.166 0.000 2.721 224 Q HA 0.466 4.899 4.340 0.156 0.000 0.282 224 Q C -1.623 174.306 176.000 -0.118 0.000 0.932 224 Q CA -0.950 54.854 55.803 0.001 0.000 0.816 224 Q CB 1.941 30.604 28.738 -0.125 0.000 1.506 224 Q HN 0.899 nan 8.270 nan 0.000 0.399 225 T N -0.850 113.653 114.554 -0.086 0.000 2.899 225 T HA 0.442 4.885 4.350 0.156 0.000 0.295 225 T C -0.581 173.994 174.700 -0.208 0.000 1.033 225 T CA -0.164 61.906 62.100 -0.050 0.000 1.084 225 T CB 0.316 69.197 68.868 0.021 0.000 0.979 225 T HN 0.618 nan 8.240 nan 0.000 0.532 226 H N 0.065 119.176 119.070 0.070 0.000 2.953 226 H HA 0.403 5.061 4.556 0.170 0.000 0.290 226 H C -0.543 174.801 175.328 0.026 0.000 1.113 226 H CA -0.575 55.506 56.048 0.055 0.000 1.454 226 H CB 0.878 30.639 29.762 -0.001 0.000 1.525 226 H HN 0.654 nan 8.280 nan 0.000 0.505 227 T N 3.740 118.391 114.554 0.161 0.000 2.753 227 T HA 0.200 4.643 4.350 0.156 0.000 0.297 227 T C -0.151 174.609 174.700 0.100 0.000 0.981 227 T CA -0.637 61.524 62.100 0.102 0.000 0.956 227 T CB 0.607 69.540 68.868 0.109 0.000 0.936 227 T HN 0.211 nan 8.240 nan 0.000 0.463 228 L N 3.936 125.132 121.223 -0.046 0.000 2.260 228 L HA 0.384 4.817 4.340 0.156 0.000 0.289 228 L C 0.949 177.855 176.870 0.060 0.000 1.057 228 L CA 0.298 55.069 54.840 -0.115 0.000 0.811 228 L CB 0.489 42.240 42.059 -0.514 0.000 1.184 228 L HN 0.622 nan 8.230 nan 0.000 0.429 229 E N 1.955 122.283 120.200 0.214 0.000 2.251 229 E HA 0.140 4.584 4.350 0.156 0.000 0.194 229 E C -0.195 176.650 176.600 0.410 0.000 0.964 229 E CA 0.594 57.172 56.400 0.297 0.000 0.868 229 E CB 0.351 30.167 29.700 0.193 0.000 0.828 229 E HN 0.738 nan 8.360 nan 0.000 0.481 230 S N -0.816 115.146 115.700 0.437 0.000 2.567 230 S HA 0.523 5.086 4.470 0.156 0.000 0.270 230 S C -2.111 172.819 174.600 0.549 0.000 1.152 230 S CA -1.101 57.314 58.200 0.359 0.000 0.835 230 S CB 1.668 64.999 63.200 0.220 0.000 1.115 230 S HN 0.205 nan 8.310 nan 0.000 0.459 231 W N 1.149 122.620 121.300 0.285 0.000 3.800 231 W HA 0.701 5.472 4.660 0.185 0.000 0.299 231 W C -1.957 174.802 176.519 0.401 0.000 1.231 231 W CA -0.330 57.274 57.345 0.430 0.000 1.232 231 W CB 1.345 31.146 29.460 0.570 0.000 1.291 231 W HN 0.879 nan 8.180 nan 0.000 0.514 232 S N 5.033 120.926 115.700 0.322 0.000 2.536 232 S HA 0.810 5.374 4.470 0.156 0.000 0.287 232 S C -1.814 172.655 174.600 -0.218 0.000 1.101 232 S CA -0.517 57.639 58.200 -0.073 0.000 0.950 232 S CB 1.943 65.141 63.200 -0.002 0.000 1.056 232 S HN 0.351 nan 8.310 nan 0.000 0.481 233 F N 1.372 120.820 119.950 -0.837 0.000 2.591 233 F HA 0.679 5.313 4.527 0.180 0.000 0.309 233 F C -0.903 174.504 175.800 -0.655 0.000 1.098 233 F CA 0.015 57.559 58.000 -0.760 0.000 0.937 233 F CB 1.926 40.169 39.000 -1.263 0.000 1.250 233 F HN 0.502 nan 8.300 nan 0.000 0.447 234 T N 3.238 117.195 114.554 -0.995 0.000 2.933 234 T HA 0.571 5.015 4.350 0.156 0.000 0.305 234 T C -1.578 172.721 174.700 -0.668 0.000 1.092 234 T CA -0.830 60.911 62.100 -0.599 0.000 1.008 234 T CB 1.692 70.364 68.868 -0.327 0.000 1.102 234 T HN 0.608 nan 8.240 nan 0.000 0.469 235 S N 1.507 117.038 115.700 -0.282 0.000 2.548 235 S HA 0.802 5.365 4.470 0.156 0.000 0.276 235 S C -1.421 173.180 174.600 0.002 0.000 1.129 235 S CA -0.452 57.705 58.200 -0.072 0.000 0.931 235 S CB 1.424 64.701 63.200 0.128 0.000 1.068 235 S HN 0.714 nan 8.310 nan 0.000 0.480 236 T N 4.242 118.804 114.554 0.015 0.000 2.971 236 T HA 0.408 4.851 4.350 0.156 0.000 0.304 236 T C -0.779 173.909 174.700 -0.019 0.000 1.038 236 T CA -0.592 61.503 62.100 -0.008 0.000 1.007 236 T CB 1.004 69.856 68.868 -0.027 0.000 1.055 236 T HN 0.602 nan 8.240 nan 0.000 0.451 237 L N 3.483 124.666 121.223 -0.067 0.000 2.410 237 L HA 0.487 4.921 4.340 0.156 0.000 0.273 237 L C -0.469 176.310 176.870 -0.152 0.000 1.152 237 L CA -0.300 54.465 54.840 -0.125 0.000 0.855 237 L CB 0.346 42.271 42.059 -0.223 0.000 1.129 237 L HN 0.410 nan 8.230 nan 0.000 0.463 238 L N 2.957 124.098 121.223 -0.137 0.000 2.354 238 L HA 0.429 4.863 4.340 0.156 0.000 0.264 238 L C -0.944 175.840 176.870 -0.143 0.000 1.008 238 L CA -0.955 53.805 54.840 -0.132 0.000 0.819 238 L CB 1.959 43.991 42.059 -0.044 0.000 1.339 238 L HN 0.294 nan 8.230 nan 0.000 0.420 239 Y N 0.689 120.985 120.300 -0.006 0.000 2.425 239 Y HA 0.250 4.895 4.550 0.158 0.000 0.331 239 Y C 0.789 176.684 175.900 -0.008 0.000 1.157 239 Y CA 0.317 58.416 58.100 -0.002 0.000 1.372 239 Y CB 1.032 39.489 38.460 -0.004 0.000 1.253 239 Y HN 0.476 nan 8.280 nan 0.000 0.536 240 T N 0.000 114.648 114.554 0.157 0.000 3.816 240 T HA 0.000 4.444 4.350 0.156 0.000 0.228 240 T CA 0.000 62.145 62.100 0.074 0.000 1.349 240 T CB 0.000 68.892 68.868 0.040 0.000 0.612 240 T HN 0.000 nan 8.240 nan 0.000 0.658